 Entering Gaussian System, Link 0=g16
 Input=28_pantolactone_Chair_STD_wB97XD-def2SVPDr.in
 Output=28_pantolactone_Chair_STD_wB97XD-def2SVPDr.log
 AtFile(1): /user/pierpa/basis_sets/def2SVPD.gbs
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                  0.28148150384D-01      1.0000000
            D    4   1.00
                 19.240334928            0.27039082144D-01
                  5.1178995899           0.13803684743
                  1.6554278827           0.34869086403
                  0.54016355610          0.48594185717
            D    1   1.00
                  0.16211214518           .34374449689
            F    1   1.00
                  0.3450000              1.0000000
            ****
            -Ti     0
            S    6   1.00
              42961.5121850              0.39127635355D-02
               6450.9759169              0.29969820489D-01
               1467.7210915              0.14836352707
                414.20997355             0.51347285324
                134.48715840             1.0335365483
                 46.122209796            0.77854233930
            S    3   1.00
                 89.447762543           -0.28385401259
                 10.223346060            1.6772785333
                  4.1353774271           1.2411928456
            S    3   1.00
                  6.7896181452          -0.78399994518D-02
                  1.1106730691           0.25495493019D-01
                  0.47565975578          0.16061172892D-01
            S    1   1.00
                  0.65986956934D-01      1.0000000
            S    1   1.00
                  0.25210342250D-01      1.0000000
            P    5   1.00
                522.03684782             0.19754179642D-01
                122.68649489             0.14460677619
                 38.572903611            0.54669004165
                 13.672169319            1.0531647540
                  5.0118529359           0.69111213363
            P    3   1.00
                  2.4131928282           0.75803437136
                  0.93252270050          1.3036241399
                  0.35429058390          0.53638653300
            P    1   1.00
                  0.1015610              1.0000000
            P    1   1.00
                  0.35788253200D-01      1.0000000
            D    4   1.00
                 23.465125957            0.26536380115D-01
                  6.3332593832           0.13796453963
                  2.0766489946           0.35312644228
                  0.69027361954          0.48647124166
            D    1   1.00
                  0.21088738554           .33026314258
            F    1   1.00
                  0.5620000              1.0000000
            ****
            -V     0
            S    6   1.00
              47160.3760600              0.14498688908D-02
               7081.4110871              0.11106435251D-01
               1611.1621223              0.55005423585D-01
                454.72940551             0.19060252591
                147.71321208             0.38435022957
                 50.699538950            0.29095546792
            S    3   1.00
                 98.262492669           -0.10942337856
                 11.294293099            0.64539490399
                  4.5853360105           0.47117880777
            S    3   1.00
                  7.6359689588          -0.22454949054
                  1.2539836689           0.72594852764
                  0.53271935387          0.45560582748
            S    1   1.00
                  0.72246239566D-01      1.0000000
            S    1   1.00
                  0.27358087448D-01      1.0000000
            P    5   1.00
                580.55044988             0.97315110917D-02
                136.52341127             0.71531241137D-01
                 42.983958820            0.27197688414
                 15.282798763            0.52618988893
                  5.6202495154           0.34452533498
            P    3   1.00
                  2.7485386415           0.34040396496
                  1.0618550073           0.57983996120
                  0.40235518645          0.23911643083
            P    1   1.00
                  0.1112480              1.0000000
            P    1   1.00
                  0.35000888460D-01      1.0000000
            D    4   1.00
                 27.358434017            0.26641927050D-01
                  7.4540604253           0.13995311726
                  2.4633917847           0.35751066639
                  0.82480925277          0.48488354148
            D    1   1.00
                  0.25257904742           .32332844995
            F    1   1.00
                  0.8310000              1.0000000
            ****
            -Cr     0
            S    6   1.00
              51528.0863490              0.14405823106D-02
               7737.2103487              0.11036202287D-01
               1760.3748470              0.54676651806D-01
                496.87706544             0.18965038103
                161.46520598             0.38295412850
                 55.466352268            0.29090050668
            S    3   1.00
                107.54732999            -0.10932281100
                 12.408671897            0.64472599471
                  5.0423628826           0.46262712560
            S    3   1.00
                  8.5461640165          -0.22711013286
                  1.3900441221           0.73301527591
                  0.56066602876          0.44225565433
            S    1   1.00
                  0.71483705972D-01      1.0000000
            S    1   1.00
                  0.28250687604D-01      1.0000000
            P    5   1.00
                640.48536096             0.96126715203D-02
                150.69711194             0.70889834655D-01
                 47.503755296            0.27065258990
                 16.934120165            0.52437343414
                  6.2409680590           0.34107994714
            P    3   1.00
                  3.0885463206           0.33973986903
                  1.1791047769           0.57272062927
                  0.43369774432          0.24582728206
            P    1   1.00
                  0.1206750              1.0000000
            P    1   1.00
                  0.33978554488D-01      1.0000000
            D    4   1.00
                 27.559479426            0.30612488044D-01
                  7.4687020327           0.15593270944
                  2.4345903574           0.36984421276
                  0.78244754808          0.47071118077
            D    1   1.00
                  0.21995774311           .33941649889
            F    1   1.00
                  1.1470000              1.0000000
            ****
            -Mn     0
            S    6   1.00
              56137.0090370              0.14321304702D-02
               8429.2063943              0.10972509162D-01
               1917.8277233              0.54382468712D-01
                541.36230198             0.18884335129
                176.00069142             0.38198025054
                 60.500477010            0.29156772596
            S    3   1.00
                117.17282882            -0.10933661328
                 13.596973368            0.64305039431
                  5.5483996341           0.45848970584
            S    3   1.00
                  9.4662853530          -0.22538977259
                  1.5595006070           0.72307758657
                  0.65230205868          0.45300721536
            S    1   1.00
                  0.84003734475D-01      1.0000000
            S    1   1.00
                  0.31256098581D-01      1.0000000
            P    5   1.00
                706.00497535             0.95055518167D-02
                166.19728820             0.70356271142D-01
                 52.452061906            0.27005556982
                 18.746932862            0.52574344602
                  6.9282991622           0.34254033223
            P    3   1.00
                  3.4772204938           0.33994073736
                  1.3406906449           0.57203836254
                  0.50498803038          0.23847605831
            P    1   1.00
                  0.1276500              1.0000000
            P    1   1.00
                  0.36336999053D-01      1.0000000
            D    4   1.00
                 35.423264935            0.26985304111D-01
                  9.7814221451           0.14383458648
                  3.2673488767           0.36418958377
                  1.1026472189           0.48152670661
            D    1   1.00
                  0.33743205934           .31458754360
            F    1   1.00
                  1.3260000              1.0000000
            ****
            -Fe     0
            S    6   1.00
              60923.6406430              0.14302254466D-02
               9147.8893982              0.10958790038D-01
               2081.3505927              0.54332554248D-01
                587.55977067             0.18884995009
                191.09043990             0.38253069946
                 65.732730112            0.29308335984
            S    3   1.00
                127.25891928            -0.10964564925
                 14.830913010            0.64387631332
                  6.0653307408           0.45472347323
            S    3   1.00
                 10.449943710           -0.22539639952
                  1.7245228003           0.72164398156
                  0.71772177325          0.44985492922
            S    1   1.00
                  0.91449828308D-01      1.0000000
            S    1   1.00
                  0.33706691021D-01      1.0000000
            P    5   1.00
                773.43750995             0.94325735144D-02
                182.15149714             0.70029620575D-01
                 57.547272758            0.26993651996
                 20.614988935            0.52700011047
                  7.6348557890           0.34284148028
            P    3   1.00
                  3.8719327990           0.33974402988
                  1.4924724132           0.56842594005
                  0.56061284958          0.23649365839
            P    1   1.00
                  0.1349150              1.0000000
            P    1   1.00
                  0.36933633962D-01      1.0000000
            D    4   1.00
                 38.968133419            0.27879664382D-01
                 10.800067078            0.14858319982
                  3.6136457999           0.36905479496
                  1.2129967888           0.47745100883
            D    1   1.00
                  0.36524393170           .31418142304
            F    1   1.00
                  1.5980000              1.0000000
            ****
            -Co     0
            S    6   1.00
              65902.2082570              0.14284614936D-02
               9895.3896027              0.10946072783D-01
               2251.4305789              0.54285953890D-01
                635.61097084             0.18885179079
                206.78820681             0.38301634994
                 71.179242971            0.29443551266
            S    3   1.00
                137.77268040            -0.10990221736
                 16.118079243            0.64455537395
                  6.6030327710           0.45116787924
            S    3   1.00
                 11.479915788           -0.22593846910
                  1.8956426324           0.72231409008
                  0.78466232067          0.44903812296
            S    1   1.00
                  0.98425774432D-01      1.0000000
            S    1   1.00
                  0.35945741932D-01      1.0000000
            P    5   1.00
                843.64358575             0.93866097254D-02
                198.76386994             0.69880208716D-01
                 62.854963098            0.27037070345
                 22.562842280            0.52904786880
                  8.3713209127           0.34357029579
            P    3   1.00
                  4.2858719800           0.34027999036
                  1.6508041817           0.56693392384
                  0.61834231096          0.23617979783
            P    1   1.00
                  0.1413080              1.0000000
            P    1   1.00
                  0.37744197011D-01      1.0000000
            D    4   1.00
                 42.927867612            0.28487788365D-01
                 11.942533053            0.15206951283
                  4.0046495664           0.37310913999
                  1.3413193804           0.47549837676
            D    1   1.00
                  0.40015009743           .31346831424
            F    1   1.00
                  1.9030000              1.0000000
            ****
            -Ni     0
            S    6   1.00
              71074.8032110              0.14260386729D-02
              10672.0209410              0.10928236994D-01
               2428.1389007              0.54212626938D-01
                685.53595148             0.18874768902
                223.10072863             0.38324616985
                 76.842014042            0.29550637144
            S    3   1.00
                148.71122016            -0.11014443059
                 17.459154987            0.64521426988
                  7.1625280665           0.44797838103
            S    3   1.00
                 12.556137125           -0.22645403224
                  2.0735740488           0.72320959286
                  0.85382640602          0.44868026476
            S    1   1.00
                  0.10536766271          1.0000000
            S    1   1.00
                  0.38134087688D-01      1.0000000
            P    5   1.00
                916.73608662             0.93439635610D-02
                216.06139913             0.69737374902D-01
                 68.383914817            0.27073495012
                 24.593843952            0.53078301549
                  9.1392960204           0.34410229438
            P    3   1.00
                  4.7193371746           0.34076082016
                  1.8161849234           0.56580169611
                  0.67840750720          0.23616717361
            P    1   1.00
                  0.1465880              1.0000000
            P    1   1.00
                  0.38905548722D-01      1.0000000
            D    4   1.00
                 47.093832108            0.28982316948D-01
                 13.146463975            0.15494995950
                  4.4170548925           0.37633115111
                  1.4771565078           0.47365096014
            D    1   1.00
                  0.43735921792           .31247837833
            F    1   1.00
                  2.1740000              1.0000000
            ****
            -Cu     0
            S    6   1.00
              76381.3480560              0.14336079896D-02
              11468.7774990              0.10986749865D-01
               2609.4246495              0.54513652465D-01
                736.75033098             0.18990128258
                239.82419958             0.38581959211
                 82.656829252            0.29790607498
            S    3   1.00
                160.13544196            -0.11146778567
                 18.834177695            0.65349301031
                  7.7176595741           0.44770534421
            S    3   1.00
                 13.710846717           -0.22870911122
                  2.2349895670           0.73464423031
                  0.87818360069          0.43273070874
            S    1   1.00
                  0.87187458064D-01      1.0000000
            S    1   1.00
                  0.32969114665D-01      1.0000000
            P    5   1.00
                991.24075782             0.93878498798D-02
                233.69376116             0.70208282458D-01
                 74.020930927            0.27323522220
                 26.664967447            0.53580792728
                  9.9192087478           0.34575794906
            P    3   1.00
                  5.1519553926           0.34229108083
                  1.9638205828           0.56456592484
                  0.71560097037          0.24078584318
            P    1   1.00
                  0.1550650              1.0000000
            P    1   1.00
                  0.38734214974D-01      1.0000000
            D    4   1.00
                 47.335049590            0.32375547758D-01
                 13.161666077            0.16810218684
                  4.3693777244           0.38477707982
                  1.4132925109           0.46147880178
            D    1   1.00
                  0.38878001452           .32388873258
            F    1   1.00
                  2.2330000              1.0000000
            ****
            -Zn     0
            S    6   1.00
              82000.7116290              0.14210764000D-02
              12312.4717770              0.10891499487D-01
               2801.3944193              0.54057188059D-01
                790.99424302             0.18847463904
                257.56551079             0.38346549346
                 88.814933400            0.29723794197
            S    3   1.00
                171.86353716            -0.11051849523
                 20.302534785            0.64607716984
                  8.3464123068           0.44220117322
            S    3   1.00
                 14.847536940           -0.22705309278
                  2.4495029507           0.72433217935
                  0.99845821824          0.44836495592
            S    1   1.00
                  0.11891307937          1.0000000
            S    1   1.00
                  0.42297428760D-01      1.0000000
            P    5   1.00
               1071.5185372              0.92767797235D-02
                252.69712152             0.69541149434D-01
                 80.100829126            0.27156772564
                 28.903393172            0.53401355573
                 10.768899879            0.34501323446
            P    3   1.00
                  5.6446212530           0.34129600164
                  2.1678291347           0.56390521973
                  0.80540898341          0.23676109735
            P    1   1.00
                  0.1624550              1.0000000
            P    1   1.00
                  0.42022716037D-01      1.0000000
            D    4   1.00
                 56.088939191            0.29588869140D-01
                 15.751908917            0.158725714045
                  5.3115812367           0.379762291591
                  1.7737904917           0.468989591719
            D    1   1.00
                  0.51975583665           .309071490776
            F    1   1.00
                  2.6140000              1.0000000
            ****
            -Ga     0
            S    6   1.00
              87842.1262960              0.14271588798D-02
              13189.4964020              0.10938894097D-01
               3000.9482141              0.54308200127D-01
                847.38425966             0.18951055983
                276.00980642             0.38615185918
                 95.216672071            0.30051082719
            S    3   1.00
                184.00703968            -0.11124461963
                 21.827051433            0.64831322918
                  9.0026963761           0.44358383594
            S    3   1.00
                 16.033176938           -0.23014299555
                  2.6707724878           0.72946861516
                  1.1252834170           0.46214976951
            S    1   1.00
                  0.15967608829          1.0000000
            S    1   1.00
                  0.57643044753D-01      1.0000000
            S    1   1.00
                  0.31819812628D-01      1.0000000
            P    5   1.00
               1167.2665844              0.90974021307D-02
                275.38062789             0.68456273343D-01
                 87.375073070            0.26922293888
                 31.597254670            0.53507897882
                 11.824122798            0.35279062760
            P    3   1.00
                  6.2881845133           0.33938244530
                  2.5199853240           0.56871947608
                  1.0169726306           0.27717694939
            P    1   1.00
                  0.24748373604          1.0000000
            P    1   1.00
                  0.66685294163D-01      1.0000000
            D    4   1.00
                 65.354237674            0.27370146382D-01
                 18.504656747            0.15099463976
                  6.3179620632           0.37485328545
                  2.1641389426           0.47510606851
            D    1   1.00
                  0.66693092754           .29843287401
            D    1   1.00
                  0.2070000              1.0000000
            D    1   1.00
                  0.49799390975D-01      1.0000000
            ****
            -Ge     0
            S    6   1.00
              93889.8366420              0.14233976060D-02
              14097.4975280              0.10910795654D-01
               3207.5477309              0.54183705943D-01
                905.76727269             0.18922820349
                295.11014693             0.38612847001
                101.84713141             0.30164050736
            S    3   1.00
                196.56719662            -0.11118770940
                 23.405292522            0.64616007369
                  9.6839116702           0.44188904568
            S    3   1.00
                 17.269736544           -0.23027421375
                  2.8964622160           0.73017169398
                  1.2553621412           0.46197222255
            S    1   1.00
                  0.20213081492          1.0000000
            S    1   1.00
                  0.73867910982D-01      1.0000000
            S    1   1.00
                  0.43410224935D-01      1.0000000
            P    5   1.00
               1259.2085995              0.90115464252D-02
                297.15626382             0.67986841689D-01
                 94.353387522            0.26853856488
                 34.176329677            0.53659649219
                 12.816139615            0.35633514961
            P    3   1.00
                  6.8471029784           0.33900693119
                  2.7717363939           0.56809365264
                  1.1458418175           0.27246539884
            P    1   1.00
                  0.30679631536          1.0000000
            P    1   1.00
                  0.89283644115D-01      1.0000000
            D    4   1.00
                 74.782168177            0.25755860205D-01
                 21.310849759            0.14536816132
                  7.3464792363           0.37134209859
                  2.5656271395           0.48002998436
            D    1   1.00
                  0.81981773070           .28978790744
            D    1   1.00
                  0.2460000              1.0000000
            D    1   1.00
                  0.66328328796D-01      1.0000000
            ****
            -As     0
            S    6   1.00
             100146.5255400              0.14258349617D-02
              15036.8617110              0.10930176963D-01
               3421.2902833              0.54294174610D-01
                966.16965717             0.18976078153
                314.87394026             0.38775195453
                108.70823790             0.30402812040
            S    3   1.00
                209.54238950            -0.11162094204
                 25.038221139            0.64697607762
                 10.390964343            0.44223608673
            S    3   1.00
                 18.555090093           -0.22994190569
                  3.1281217449           0.73319107613
                  1.3884885073           0.45533653943
            S    1   1.00
                  0.24714362141          1.0000000
            S    1   1.00
                  0.91429428670D-01      1.0000000
            S    1   1.00
                  0.55939685220D-01      1.0000000
            P    5   1.00
               1355.6443507              0.89182507898D-02
                319.99929270             0.67454750717D-01
                101.67734092             0.26759772110
                 36.886323845            0.53776844520
                 13.861115909            0.35992570244
            P    3   1.00
                  7.4260666912           0.34036849637
                  3.0316247187           0.57030149334
                  1.2783078340           0.26606170238
            P    1   1.00
                  0.37568503356          1.0000000
            P    1   1.00
                  0.11394805454          1.0000000
            D    4   1.00
                 84.445514539            0.24518402724D-01
                 24.190416102            0.14107454677
                  8.4045015119           0.36875228915
                  2.9808970748           0.48409561362
            D    1   1.00
                  0.97909243359           .28250268781
            D    1   1.00
                  0.2930000              1.0000000
            D    1   1.00
                  0.84097628016D-01      1.0000000
            ****
            -Se     0
            S    6   1.00
             106612.2002700              0.14274889113D-02
              16007.6047010              0.10943525114D-01
               3642.1699707              0.54374171596D-01
               1028.5912993              0.19018092947
                335.30298888             0.38913021696
                115.80129154             0.30620207088
            S    3   1.00
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            ****
            -Sb     0
            S    6   1.00
                372.76139166             0.15878057239D-02
                 22.689478596           -0.15027605583
                 18.391547037            0.35915813039
                  7.6406271414          -0.74805091065
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            S    2   1.00
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            S    1   1.00
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                 10.052739237           -0.41511149340
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            P    1   1.00
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            P    1   1.00
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                 18.504059617           -0.54952972010D-02
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                  1.7142196009           0.51273377761
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            D    1   1.00
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            ****
            -Te     0
            S    6   1.00
                396.47954659             0.26307731203D-02
                 21.919773309           -0.13203517066
                 18.061271390            0.36203197834
                  8.1403463241          -0.75591120276
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            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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                 10.433943171           -0.41205302672
                  1.3623024763           0.78760578076
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 18.884095378           -0.35221408938D-02
                  4.2527304630           0.28254216065
                  1.8757557092           0.52039372916
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            D    1   1.00
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            D    1   1.00
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            ****
            -I     0
            S    6   1.00
                445.90489176             0.20037290389D-02
                 23.336842412           -0.14989397324
                 19.583446104            0.36436474913
                  8.5112089186          -0.75538138199
                  2.1996161861           0.82816359356
                  1.0668970454           0.42161048110
            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 20.499027254            0.77159335656D-01
                 10.558754576           -0.38370372780
                  1.5015895485           0.83554174719
                  0.64597173095          0.16787259488
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 51.235354920            0.40345130346D-02
                 15.616239482           -0.50768108881D-02
                  4.5266002139           0.29151065356
                  2.0529808766           0.51145783605
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            D    1   1.00
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            D    1   1.00
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            ****
            -Xe     0
            S    5   1.00
               6420.2481656              0.25092173886D-03
                983.54530664             0.16251948178D-02
                219.43881364             0.46037106451D-02
                 23.012587807           -0.14698707182
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            S    2   1.00
                 11.752550163            0.66038420156
                  6.2390917199           0.38470524721
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 13.960683826           -0.50950157807D-01
                  4.0928947097           0.36669211800
                  2.2546815460           0.72619456861
                  1.1546596184           0.35555871740
            P    3   1.00
                193.81432545             0.95394802497D-03
                 21.725228086            0.57393353332D-01
                  9.8891605641          -0.27974266640
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    6   1.00
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                 38.727062692            0.60897654151D-02
                 15.377328089           -0.92782985596D-02
                  5.2602537686           0.22890785589
                  2.6590627424           0.44434407051
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            D    1   1.00
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            D    1   1.00
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            D    1   1.00
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            F    1   1.00
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            ****
            -Cs     0
            S    3   1.00
                  5.8778113443           0.12859994983
                  4.3631538286          -0.34632569725
                  1.8048475155           0.69930637051
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  1.9656663360          -0.25019961976
                  0.47689195212          0.55660850066
                  0.21529749588          0.58218553406
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    1   1.00
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            D    1   1.00
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            ****
            -Ba     0
            S    3   1.00
                  2.3961900000          -5.9554766710
                  2.2433050000           6.6805648241
                  0.71740200000         -0.57055347037
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.5207180000          -1.0707548832
                  0.67578180854          0.34940781448
                  0.31985844531          0.65041110673
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.1038910              0.4732600
            D    1   1.00
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            F    4   1.00
                 10.00                   0.073
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                  1.00                   0.350
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            ****
            -La     0
            S    2   1.00
                  5.0873990000          -0.44173707857
                  4.2709780000           0.85812489720
            S    1   1.00
                  2.1823803999           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.3820950000           0.51718364643673D+00
                  0.67246658081         -0.44823115995325D+00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.89049882672          0.25137236211233D+00
                  0.32947291040          0.44604068239531D+00
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            D    1   1.00
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            ****
            -Hf     0
            S    2   1.00
                 14.592485000           -0.80196298812
                 11.547491000            1.5261602829
            S    1   1.00
                  4.9112973928           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  5.9599790000          -0.83713508620273
                  1.0921117054           0.50570506286223
                  0.49702823217          0.51965388690539
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  1.3077987772           0.18409232564002
                  0.53272310298          0.41484423515705
                  0.20564954488          0.44224303496859
            D    1   1.00
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            F    1   1.00
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            ****
            -Ta     0
            S    2   1.00
                 14.400000000            0.99343296745
                 12.000000000           -1.6510077975
            S    1   1.00
                  5.0701477302           1.0000000
            S    1   1.00
                  0.86033356487          1.0000000
            S    1   1.00
                  0.37158938894          1.0000000
            S    1   1.00
                  0.10745336254          1.0000000
            S    1   1.00
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                  5.6984100000          -0.46968874449
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                  0.54478533555          0.52298161137
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.61042908544          0.42959071631
                  0.24216276510          0.43497228231503D+00
            D    1   1.00
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            ****
            -W     0
            S    2   1.00
                 15.000000000           -0.53315505392
                 12.000000000            1.0014141748
            S    1   1.00
                  5.2610967725           1.0000000
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                  0.11585976646          1.0000000
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                  6.0848760000          -0.66720686321
                  1.2523777812           0.52090351989
                  0.58569208922          0.51885687511
            P    1   1.00
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            D    4   1.00
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                  0.69187452392          0.44121676843
                  0.27865835325          0.43158409241461D+00
            D    1   1.00
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            ****
            -Re     0
            S    2   1.00
                 14.781862000           -1.1395193885
                 12.324075000            1.9371421121
            S    1   1.00
                  5.5098597284           1.0000000
            S    1   1.00
                  0.98874104687          1.0000000
            S    1   1.00
                  0.42833312030          1.0000000
            S    1   1.00
                  0.12296804533          1.0000000
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            P    4   1.00
                  7.4040050000           0.54510937865
                  6.3502060000          -0.76096056536
                  1.3311713455           0.53252276765
                  0.62659600547          0.51483045040
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.78702048429          0.45160766937
                  0.32069843172          0.43261236265745D+00
            D    1   1.00
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                  0.4898900              1.0000000
            ****
            -Os     0
            S    2   1.00
                 15.286736000           -1.0647114485
                 12.700638000            1.8433193269
            S    1   1.00
                  5.7094832504           1.0000000
            S    1   1.00
                  1.0689228744           1.0000000
            S    1   1.00
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            S    1   1.00
                  0.13253456992          1.0000000
            S    1   1.00
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            P    4   1.00
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                  6.3036410000          -0.56379438345
                  1.4351579676           0.52360040577
                  0.68442749722          0.52445339821
            P    1   1.00
                  0.28347394974          1.0000000
            P    1   1.00
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            P    1   1.00
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            D    4   1.00
                  3.5808150000          -0.42773932262
                  3.1961650000           0.44501403992
                  1.0550226354           0.43689459722
                  0.41588406618          0.48220605798770D+00
            D    1   1.00
                  0.14653507868          1.0000000
            F    1   1.00
                  0.5506500              1.0000000
            ****
            -Ir     0
            S    2   1.00
                 15.293709000           -1.6731899791
                 13.573682000            2.3934378976
            S    1   1.00
                  5.8213436542           1.0000000
            S    1   1.00
                  1.1520364268           1.0000000
            S    1   1.00
                  0.51104895338          1.0000000
            S    1   1.00
                  0.14084043578          1.0000000
            S    1   1.00
                  0.49828673085D-01      1.0000000
            P    4   1.00
                  8.6697960000           0.21469187346391
                  6.2456140000          -0.44863071815131
                  1.5657036153           0.50653393256771
                  0.75577412863          0.54052273352337
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.3617430000           0.56835425804006
                  1.1177053710           0.44304381513032
                  0.44322534858          0.47078394930144
            D    1   1.00
                  0.15641305125          1.0000000
            F    1   1.00
                  0.6100800              1.0000000
            ****
            -Pt     0
            S    2   1.00
                 16.559563000           -0.53808800717
                 13.892440000            0.91402161377
            S    1   1.00
                  5.8531044732           1.0000000
            S    1   1.00
                  1.2498640609           1.0000000
            S    1   1.00
                  0.55606439459          1.0000000
            S    1   1.00
                  0.13793093812          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.2000000000          -0.95441807252
                  1.5588402917           0.57140490320
                  0.73230402180          0.49508234268
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.93629991261          0.46533857641
                  0.37160028160          0.41129165525
            D    1   1.00
                  0.13155928617          1.0000000
            F    1   1.00
                  0.6681300              1.0000000
            ****
            -Au     0
            S    2   1.00
                 20.115299000           -0.15910719389
                 12.193477000            0.79105526778
            S    1   1.00
                  6.0735294368           1.0000000
            S    1   1.00
                  1.3174451569           1.0000000
            S    1   1.00
                  0.58596768244          1.0000000
            S    1   1.00
                  0.13875427354          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.3353260000          -0.72681584494
                  1.6575296365           0.57315511417
                  0.78159310216          0.49579068859
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.5682570000           0.40197233762
                  1.2345757130           0.46001988624
                  0.48190232338          0.46152130957882D+00
            D    1   1.00
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            F    1   1.00
                  0.7248200              1.0000000
            ****
            -Hg     0
            S    2   1.00
                 26.842049000           -0.26845096483D-01
                 10.320909000            0.81771278143
            S    1   1.00
                  6.3656242291           1.0000000
            S    1   1.00
                  1.3898932095           1.0000000
            S    1   1.00
                  0.63706742699          1.0000000
            S    1   1.00
                  0.16047725098          1.0000000
            S    1   1.00
                  0.56410423453D-01      1.0000000
            P    4   1.00
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                  7.1690950000          -0.44026342153
                  1.7559567931           0.58406314464
                  0.83145670425          0.49359746203
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.4800000000           0.37748470203231
                  1.2535869926           0.48342275878173
                  0.50841366863          0.43493523158359
            D    1   1.00
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            F    1   1.00
                  0.7956900              1.0000000
            ****
            -Tl     0
            S    6   1.00
                 45.356924655            0.50938157397D-02
                 20.278843336           -0.14805704314
                 14.420612394            0.36768453564
                  6.2161909754          -0.66820394623
                  1.5002511178           0.96232806743
                  0.76330879305          0.33175999361
            S    2   1.00
                  7.8193195283          -0.18828631537D-01
                  1.3176904042           0.32093431467
            S    1   1.00
                  0.17643545481          1.0000000
            S    1   1.00
                  0.65296835238D-01      1.0000000
            S    1   1.00
                  0.24592841139D-01      1.0000000
            P    4   1.00
                  9.0323058024           0.22738839085
                  7.5356419671          -0.35117975889
                  1.0521421998           0.25690085604
                  0.50303932656          0.84549942764D-01
            P    1   1.00
                  2.0067660913           1.0000000
            P    1   1.00
                  0.16675605056          1.0000000
            P    1   1.00
                  0.48596401464D-01      1.0000000
            D    5   1.00
                  9.4421940760           0.58250776986D-01
                  7.4410003381          -0.11789199301
                  1.9831617772           0.34232057636
                  0.91671748567          0.47557282350
                  0.39647207885          0.30528029435
            D    1   1.00
                  0.15500000000          1.0000000
            D    1   1.00
                  0.39237960293D-01      1.0000000
            ****
            -Pb     0
            S    6   1.00
                 55.727520333            0.29681153058D-02
                 20.302912827           -0.14352634362
                 14.558628750            0.37554188507
                  6.5370530973          -0.67253099800
                  1.5933900686           0.95887533909
                  0.83051419711          0.32593632538
            S    2   1.00
                  8.0719473648          -0.20412061217D-01
                  1.4165737490           0.32865829049
            S    1   1.00
                  0.20418933370          1.0000000
            S    1   1.00
                  0.77159007761D-01      1.0000000
            S    1   1.00
                  0.33059793391D-01      1.0000000
            P    4   1.00
                  9.5531412199           0.20542943990
                  7.5327685129          -0.36407590058
                  1.1185539567           0.32217481686
                  0.53739855255          0.96677743015D-01
            P    1   1.00
                  2.1359869828           1.0000000
            P    1   1.00
                  0.20027494801          1.0000000
            P    1   1.00
                  0.63408011513D-01      1.0000000
            D    5   1.00
                 13.494505735            0.11571042371D-01
                  7.0609770411          -0.66746645076D-01
                  2.1581835375           0.33978760942
                  1.0148541418           0.48523039273
                  0.44632672920          0.29682924018
            D    1   1.00
                  0.17500000000          1.0000000
            D    1   1.00
                  0.50585085346D-01      1.0000000
            ****
            -Bi     0
            S    6   1.00
                175.19632102             0.80278879028D-03
                 19.820147783           -0.14624461250
                 14.960110102            0.37435719885
                  6.7065785571          -0.68476017748
                  1.7391967524           0.90967322081
                  0.94504730591          0.38695797807
            S    2   1.00
                  8.4636832909          -0.20037183144D-01
                  1.5317838545           0.31054408682
            S    1   1.00
                  0.23405391503          1.0000000
            S    1   1.00
                  0.90268814613D-01      1.0000000
            S    1   1.00
                  0.41577775054D-01      1.0000000
            P    4   1.00
                 10.672046293            0.14391258793
                  7.1992185915          -0.37994608603
                  1.5359697528           0.53268032065
                  0.72201275727          0.23037698678
            P    1   1.00
                  2.8508661858           1.0000000
            P    1   1.00
                  0.23769418731          1.0000000
            P    1   1.00
                  0.78768140453D-01      1.0000000
            D    5   1.00
                 15.834273510            0.85062993231D-02
                  7.0956896087          -0.65954380016D-01
                  2.3363137007           0.33707163406
                  1.1208861366           0.49128719933
                  0.50309487376          0.29095930644
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.62256480090D-01      1.0000000
            ****
            -Po     0
            S    6   1.00
                278.13783916             0.91690497839D-03
                 19.659291105           -0.14713009283
                 15.016229647            0.38790413631
                  7.1149978720          -0.67059966298
                  1.7879214122           0.91212928327
                  0.94021655206          0.29153755200
            S    2   1.00
                  8.7584161749          -0.21561417525D-01
                  1.6503945866           0.31638990001
            S    1   1.00
                  0.26329582133          1.0000000
            S    1   1.00
                  0.10190654304          1.0000000
            S    1   1.00
                  0.36854928339D-01      1.0000000
            P    4   1.00
                 10.445945973            0.23631841405
                  8.0293101888          -0.45017818996
                  1.3588798023           0.44160334658
                  0.66829182929          0.14575285544
            P    1   1.00
                  2.4460635387           1.0000000
            P    1   1.00
                  0.27242942777          1.0000000
            P    1   1.00
                  0.88796031338D-01      1.0000000
            P    1   1.00
                  0.24278917089D-01      1.0000000
            D    5   1.00
                 18.292670150            0.72030963652D-02
                  7.1695578539          -0.66160544754D-01
                  2.5029225180           0.34363449378
                  1.2115945443           0.50529101033
                  0.54713334240          0.28301155453
            D    1   1.00
                  0.21500000000          1.0000000
            D    1   1.00
                  0.60680939679D-01      1.0000000
            ****
            -At     0
            S    6   1.00
                303.23376176             0.63504969788D-03
                 20.289449240           -0.13823165350
                 15.383783126            0.38333193283
                  7.4702184232          -0.66837560338
                  1.8731608346           0.91545877992
                  0.97426847543          0.25559567998
            S    2   1.00
                  8.9610112498          -0.23092977605D-01
                  1.7804284294           0.31690635939
            S    1   1.00
                  0.29269461143          1.0000000
            S    1   1.00
                  0.11395353119          1.0000000
            S    1   1.00
                  0.42558321816D-01      1.0000000
            P    4   1.00
                 10.722023134            0.26194870008
                  8.4823338656          -0.46607228264
                  1.3474291294           0.42119853309
                  0.62824011467          0.10643224457
            P    1   1.00
                  2.4814896839           1.0000000
            P    1   1.00
                  0.31036518470          1.0000000
            P    1   1.00
                  0.10144862043          1.0000000
            P    1   1.00
                  0.26996558228D-01      1.0000000
            D    5   1.00
                 20.799819604            0.65227965381D-02
                  7.1664616770          -0.67780885217D-01
                  2.6934397048           0.33954991335
                  1.3175112423           0.50899559178
                  0.59997066293          0.27526771759
            D    1   1.00
                  0.23500000000          1.0000000
            D    1   1.00
                  0.67929272623D-01      1.0000000
            ****
            -Rn     0
            S    5   1.00
               5187.7442468              0.16097034848D-03
                768.14491207             0.10508214789D-02
                159.35182065             0.27375438093D-02
                 21.863432724           -0.55045904905
                 18.388689978            0.78321373922
            S    2   1.00
                 24.816226448           -0.82636797204D-01
                  7.2923301677           1.0926256000
            S    1   1.00
                  2.0850437166           1.0000000
            S    1   1.00
                  1.0915245945           1.0000000
            S    1   1.00
                  0.34915708428          1.0000000
            S    1   1.00
                  0.13648422952          1.0000000
            S    1   1.00
                  0.46837581728D-01      1.0000000
            P    4   1.00
                  9.0845000304          -0.23093917426
                  6.2631489717           0.39747614192
                  2.2545193734           0.83026693838
                  1.1180666918           0.51467013112
            P    3   1.00
                194.68918723             0.26265814046D-03
                 11.210013525            0.19952302621
                  7.5298316489          -0.45994479561
            P    1   1.00
                  0.47444492594          1.0000000
            P    1   1.00
                  0.20172354616          1.0000000
            P    1   1.00
                  0.79503144392D-01      1.0000000
            P    1   1.00
                  0.22264519316D-01      1.0000000
            D    6   1.00
                 75.302723665            0.73590238429D-03
                 17.965913830            0.89490827389D-02
                  7.3741298033          -0.76641663693D-01
                  3.2296258578           0.22975404602
                  1.7937840508           0.43991495311
                  0.94633319732          0.35259395198
            D    1   1.00
                  0.46860482223          1.0000000
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.68815941916D-01      1.0000000
            F    1   1.00
                  2.1000000              1.0000000
            F    1   1.00
                  0.4180600              1.0000000
            ****
            
            -RB     0
            RB-ECP     3     28
            f potential
              1
            2      3.8431140            -12.3169000
            s-f potential
              3
            2      5.0365510             89.5001980
            2      1.9708490              0.4937610
            2      3.8431140             12.3169000
            p-f potential
              3
            2      4.2583410             58.5689740
            2      1.4707090              0.4317910
            2      3.8431140             12.3169000
            d-f potential
              3
            2      3.0231270             26.2248980
            2      0.6503830              0.9628390
            2      3.8431140             12.3169000
            -SR     0
            SR-ECP     3     28
            f potential
              1
            2      4.6339750            -15.8059920
            s-f potential
              3
            2      7.4000740            135.4794300
            2      3.6063790             17.5344630
            2      4.6339750             15.8059920
            p-f potential
              3
            2      6.4848680             88.3597090
            2      3.2880530             15.3943720
            2      4.6339750             15.8059920
            d-f potential
              3
            2      4.6228410             29.8889870
            2      2.2469040              6.6594140
            2      4.6339750             15.8059920
            -Y     0
            Y-ECP     3     28
            f potential
              2
            2      6.5842120            -19.12219811
            2      3.2921060             -2.43637543
            s-f potential
              4
            2      7.4880494            135.15384412
            2      3.7440247             15.55244130
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            p-f potential
              4
            2      6.4453772             87.78499167
            2      3.2226886             11.56406599
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            d-f potential
              4
            2      4.6584472             29.70100072
            2      2.3292236              5.53996847
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            -ZR     0
            ZR-ECP     3     28
            f potential
              2
            2      7.5400000            -21.09377605
            2      3.7700000             -3.08069427
            s-f potential
              4
            2      8.2000000            150.26759106
            2      4.0897278             18.97621650
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            p-f potential
              4
            2      7.1100000             99.62212372
            2      3.5967980             14.16873329
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            d-f potential
              4
            2      5.3500000             35.04512355
            2      2.4918215              6.11125948
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            -NB     0
            NB-ECP     3     28
            f potential
              2
            2      8.4900000            -22.92954996
            2      4.2500000             -3.66630986
            s-f potential
              4
            2      8.9000000            165.17914349
            2      4.4300000             21.99297437
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            p-f potential
              4
            2      7.7700000            111.79441445
            2      3.9600000             16.63348326
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            d-f potential
              4
            2      6.0500000             38.11224880
            2      2.8400000              8.03916727
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            -MO     0
            MO-ECP     3     28
            f potential
              2
            2      9.4500000            -24.80517707
            2      4.7200000             -4.15378155
            s-f potential
              4
            2      9.7145938            180.10310850
            2      4.6805004             24.99722791
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            p-f potential
              4
            2      8.1421366            123.77275231
            2      4.6259863             19.53022800
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            d-f potential
              4
            2      6.6184148             48.37502229
            2      3.2487516              8.89205274
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            -TC     0
            TC-ECP     3     28
            f potential
              2
            2     10.4000000            -26.56244747
            2      5.2000000             -4.58568054
            s-f potential
              4
            2     10.4223462            195.15916591
            2      5.0365160             28.09260333
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            p-f potential
              4
            2      8.9504494            135.28456622
            2      4.8544394             21.80650430
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            d-f potential
              4
            2      6.9456968             54.32972942
            2      3.9705849             11.15506795
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            -RU     0
            RU-ECP     3     28
            f potential
              2
            2     11.3600000            -28.34061627
            2      5.6800000             -4.94462923
            s-f potential
              4
            2     11.1052693            209.82297122
            2      5.4147454             30.65472642
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            p-f potential
              4
            2      9.7712707            146.33618228
            2      5.0739908             24.12787723
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            d-f potential
              4
            2      7.6714231             67.51589667
            2      4.1365647              9.87010415
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            -RH     0
            RH-ECP     3     28
            f potential
              2
            2     12.3100000            -30.09345572
            2      6.1600000             -5.21848192
            s-f potential
              4
            2     11.7200000            225.34775353
            2      5.8200000             32.82318898
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            p-f potential
              4
            2     10.4200000            158.70941159
            2      5.4500000             26.44410049
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            d-f potential
              4
            2      8.8200000             62.75862572
            2      3.8700000             10.97871947
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            -PD     0
            PD-ECP     3     28
            f potential
              2
            2     13.2700000            -31.92955431
            2      6.6300000             -5.39821694
            s-f potential
              4
            2     12.4300000            240.22904033
            2      6.1707594             35.17194347
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            p-f potential
              4
            2     11.0800000            170.41727605
            2      5.8295541             28.47213287
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            d-f potential
              4
            2      9.5100000             69.01384488
            2      4.1397811             11.75086158
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            -AG     0
            AG-ECP     3     28
            f potential
              2
            2     14.2200000            -33.68992012
            2      7.1100000             -5.53112021
            s-f potential
              4
            2     13.1300000            255.13936452
            2      6.5100000             36.86612154
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            p-f potential
              4
            2     11.7400000            182.18186871
            2      6.2000000             30.35775148
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            d-f potential
              4
            2     10.2100000             73.71926087
            2      4.3800000             12.50211712
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            -CD     0
            CD-ECP     3     28
            f potential
              2
            2     15.1847957            -35.47662555
            2      7.5923978             -5.61767685
            s-f potential
              4
            2     13.8358689            270.00948324
            2      6.8572704             38.76730798
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            p-f potential
              4
            2     12.4049710            193.82962939
            2      6.5677995             31.89652523
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            d-f potential
              4
            2     10.8969253             79.19364700
            2      4.6411649             13.23082674
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            -IN     0
            IN-ECP     3     28
            f potential
              2
            2     12.53905600           -13.72807800
            2     12.55256100           -18.20686600
            s-f potential
              4
            2     15.39282200           281.12235000
            2      8.05586400            61.90147000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            p-f potential
              6
            2     13.92867200            67.46215400
            2     13.34723400           134.94925000
            2      7.61413200            14.74614000
            2      7.31836500            29.63926200
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            d-f potential
              6
            2     14.03471500            35.49325400
            2     14.51161600            53.17877300
            2      5.55055000             9.17728100
            2      5.05941500            12.39241000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            -SN     0
            SN-ECP     3     28
            f potential
              2
            2     12.28234800           -12.57633300
            2     12.27215000           -16.59594400
            s-f potential
              4
            2     17.42041400           279.98868200
            2      7.63115500            62.37781000
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            p-f potential
              6
            2     16.13102400            66.16252300
            2     15.62807700           132.17439600
            2      7.32560800            16.33941700
            2      6.94251900            32.48895900
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            d-f potential
              6
            2     15.51497600            36.38744100
            2     15.18816000            54.50784100
            2      5.45602400             8.69682300
            2      5.36310500            12.84020800
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            -SB     0
            SB-ECP     3     28
            f potential
              2
            2     14.44497800           -15.36680100
            2     14.44929500           -20.29613800
            s-f potential
              4
            2     16.33086500           281.07158100
            2      8.55654200            61.71660400
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            p-f potential
              6
            2     14.47033700            67.45738000
            2     13.81619400           134.93350300
            2      8.42492400            14.71634400
            2      8.09272800            29.51851200
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            d-f potential
              6
            2     14.88633100            35.44781500
            2     15.14631900            53.14346600
            2      5.90826700             9.17922300
            2      5.59432200            13.24025300
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            -TE     0
            TE-ECP     3     28
            f potential
              2
            2     15.20616800           -15.74545000
            2     15.20170200           -20.74244800
            s-f potential
              4
            2     16.81447300           281.04584300
            2      8.79352600            61.62065600
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            p-f potential
              6
            2     14.87780100            67.44946400
            2     14.26973100           134.90430400
            2      8.72443500            14.68954700
            2      8.29151500            29.41506300
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            d-f potential
              6
            2     15.20500800            35.43205700
            2     15.22584800            53.13568700
            2      6.07176900             9.06980200
            2      5.80476000            13.12230400
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            -I     0
            I-ECP     3     28
            f potential
              4
            2     19.45860900           -21.84204000
            2     19.34926000           -28.46819100
            2      4.82376700            -0.24371300
            2      4.88431500            -0.32080400
            s-f potential
              7
            2     40.01583500            49.99429300
            2     17.42974700           281.02531700
            2      9.00548400            61.57332600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            p-f potential
              8
            2     15.35546600            67.44284100
            2     14.97183300           134.88113700
            2      8.96016400            14.67505100
            2      8.25909600            29.37566600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            d-f potential
              10
            2     15.06890800            35.43952900
            2     14.55532200            53.17605700
            2      6.71864700             9.06719500
            2      6.45639300            13.20693700
            2      1.19177900             0.08933500
            2      1.29115700             0.05238000
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            -XE     0
            XE-ECP     3     28
            f potential
              4
            2     20.88155700           -23.08929500
            2     20.78344300           -30.07447500
            2      5.25338900            -0.28822700
            2      5.36118800            -0.38692400
            s-f potential
              7
            2     40.00518400            49.99796200
            2     17.81221400           281.01330300
            2      9.30415000            61.53825500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            p-f potential
              8
            2     15.70177200            67.43914200
            2     15.25860800           134.87471100
            2      9.29218400            14.66330000
            2      8.55900300            29.35473000
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            d-f potential
              10
            2     15.18560000            35.43690800
            2     14.28450000            53.19577200
            2      7.12188900             9.04623200
            2      6.99196300            13.22368100
            2      0.62394600             0.08485300
            2      0.64728400             0.04415500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            -CS     0
            CS-ECP     3     46
            f potential
              1
            2      3.1232690            -28.8843090
            s-f potential
              3
            2      4.0797500             84.5477300
            2      2.4174060             16.6541730
            2      3.1232690             28.8843090
            p-f potential
              3
            2      5.5140800            157.0490590
            2      2.1603160             26.4233070
            2      3.1232690             28.8843090
            d-f potential
              3
            2      1.8074100             13.1727530
            2      0.8581820              3.3428330
            2      3.1232690             28.8843090
            -BA     0
            BA-ECP     3     46
            f potential
              1
            2      3.5894650            -33.4731740
            s-f potential
              3
            2      9.5269860            427.8458160
            2      4.4875100            204.4175300
            2      3.5894650             33.4731740
            p-f potential
              3
            2      8.3159300            293.6058640
            2      4.2922170            294.1933160
            2      3.5894650             33.4731740
            d-f potential
              3
            2      5.9161080            112.5504020
            2      2.8748420            181.7826210
            2      3.5894650             33.4731740
            -LA     0
            LA-ECP     3     46
            f potential
              1
            2      4.0286000            -36.0100160
            s-f potential
              3
            2      3.3099000             91.9321770
            2      1.6550000             -3.7887640
            2      4.0286000             36.0100160
            p-f potential
              3
            2      2.8368000             63.7594860
            2      1.4184000             -0.6479580
            2      4.0286000             36.0100160
            d-f potential
              3
            2      2.0213000             36.1161730
            2      1.0107000              0.2191140
            2      4.0286000             36.0100160
            -HF     0
            HF-ECP     3     60
            f potential
              1
            2      1.78576984            10.04672251
            s-f potential
              3
            2     14.76995900          1499.28471073
            2      7.38497940            40.28210136
            2      1.78576984           -10.04672251
            p-f potential
              3
            2      9.84948950           397.73300533
            2      4.92474450            19.31640586
            2      1.78576984           -10.04672251
            d-f potential
              3
            2      6.09675640           101.32980526
            2      3.04837820             5.87343821
            2      1.78576984           -10.04672251
            -TA     0
            TA-ECP     3     60
            f potential
              1
            2      2.01788111            12.01796094
            s-f potential
              3
            2     14.54640770          1345.88064703
            2      7.27320380            36.76680620
            2      2.01788111           -12.01796094
            p-f potential
              3
            2      9.93556529           378.42530145
            2      4.96778243            22.29309086
            2      2.01788111           -12.01796094
            d-f potential
              3
            2      6.34737691           104.88395571
            2      3.17368846             8.75584805
            2      2.01788111           -12.01796094
            -W     0
            W-ECP     3     60
            f potential
              1
            2      2.25888846            14.15257947
            s-f potential
              3
            2     14.32285640          1192.39588226
            2      7.16142810            32.52293315
            2      2.25888846           -14.15257947
            p-f potential
              3
            2     10.02164110           359.03196711
            2      5.01082040            24.03038019
            2      2.25888846           -14.15257947
            d-f potential
              3
            2      6.59799743           108.30134897
            2      3.29899871            10.98252827
            2      2.25888846           -14.15257947
            -RE     0
            RE-ECP     3     60
            f potential
              1
            2      2.50865059            16.44985227
            s-f potential
              3
            2     14.09930510          1038.95157226
            2      7.04965250            29.56173830
            2      2.50865059           -16.44985227
            p-f potential
              3
            2     10.10771690           339.54350965
            2      5.05385830            24.91369646
            2      2.50865059           -16.44985227
            d-f potential
              3
            2      6.84861794           111.69965275
            2      3.42430897            12.62432927
            2      2.50865059           -16.44985227
            -OS     0
            OS-ECP     3     60
            f potential
              1
            2      2.76707510            18.90945701
            s-f potential
              3
            2     13.87575390           885.40571914
            2      6.93787690            25.96704014
            2      2.76707510           -18.90945701
            p-f potential
              3
            2     10.19379260           320.08390185
            2      5.09689620            26.14876493
            2      2.76707510           -18.90945701
            d-f potential
              3
            2      7.09923846           115.04484313
            2      3.54961923            13.62257457
            2      2.76707510           -18.90945701
            -IR     0
            IR-ECP     3     60
            f potential
              1
            2      3.03407192            21.53103107
            s-f potential
              3
            2     13.65220260           732.26919978
            2      6.82610130            26.48472087
            2      3.03407192           -21.53103107
            p-f potential
              3
            2     10.27986840           299.48947357
            2      5.13993410            26.46623354
            2      3.03407192           -21.53103107
            d-f potential
              3
            2      7.34985897           124.45759451
            2      3.67492949            14.03599518
            2      3.03407192           -21.53103107
            -PT     0
            PT-ECP     3     60
            f potential
              1
            2      3.30956857            24.31437573
            s-f potential
              3
            2     13.42865130           579.22386092
            2      6.71432560            29.66949062
            2      3.30956857           -24.31437573
            p-f potential
              3
            2     10.36594420           280.86077422
            2      5.18297210            26.74538204
            2      3.30956857           -24.31437573
            d-f potential
              3
            2      7.60047949           120.39644429
            2      3.80023974            15.81092058
            2      3.30956857           -24.31437573
            -AU     0
            AU-ECP     3     60
            f potential
              2
            2      4.78982000            30.49008890
            2      2.39491000             5.17107381
            s-f potential
              4
            2     13.20510000           426.84667920
            2      6.60255000            37.00708285
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            p-f potential
              4
            2     10.45202000           261.19958038
            2      5.22601000            26.96249604
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            d-f potential
              4
            2      7.85110000           124.79066561
            2      3.92555000            16.30072573
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            -HG     0
            HG-ECP     3     60
            f potential
              1
            2      3.88579112            30.36499643
            s-f potential
              3
            2     12.98154870           275.73721174
            2      6.49077440            49.08921249
            2      3.88579112           -30.36499643
            p-f potential
              3
            2     10.53809580           241.54007398
            2      5.26904790            27.39659081
            2      3.88579112           -30.36499643
            d-f potential
              3
            2      8.10172051           127.86700761
            2      4.05086026            16.60831151
            2      3.88579112           -30.36499643
            -TL     0
            TL-ECP     3     60
            f potential
              4
            2      5.62639900            15.82548800
            2      5.54895200            21.10402100
            2      2.87494600             2.91512700
            2      2.82145100             3.89690300
            s-f potential
              6
            2     12.16780500           281.28466300
            2      8.29490900            62.43425100
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            p-f potential
              8
            2      7.15149200             4.63340800
            2      5.17286500             9.34175600
            2      9.89107200            72.29925300
            2      9.00339100           144.55803700
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            d-f potential
              8
            2      7.13021800            35.94303900
            2      6.92690600            53.90959300
            2      5.41757000            10.38193900
            2      5.13868100            15.58382200
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            -PB     0
            PB-ECP     3     60
            f potential
              2
            2      3.88751200            12.20989200
            2      3.81196300            16.19029100
            s-f potential
              4
            2     12.29630300           281.28549900
            2      8.63263400            62.52021700
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            p-f potential
              6
            2     10.24179000            72.27689700
            2      8.92417600           144.59108300
            2      6.58134200             4.75869300
            2      6.25540300             9.94062100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            d-f potential
              6
            2      7.75433600            35.84850700
            2      7.72028100            53.72434200
            2      4.97026400            10.11525600
            2      4.56378900            14.83373100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            -BI     0
            BI-ECP     3     60
            f potential
              2
            2      4.21454600            13.71338300
            2      4.13340000            18.19430800
            s-f potential
              4
            2     13.04309000           283.26422700
            2      8.22168200            62.47195900
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            p-f potential
              6
            2     10.46777700            72.00149900
            2      9.11890100           144.00227700
            2      6.75479100             5.00794500
            2      6.25259200             9.99155000
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            d-f potential
              6
            2      8.08147400            36.39625900
            2      7.89059500            54.59766400
            2      4.95555600             9.98429400
            2      4.70455900            14.98148500
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            -PO     0
            PO-ECP     3     60
            f potential
              4
            2      5.01327000            17.42829500
            2      4.98464000            23.38035300
            2      1.32676000             0.16339200
            2      1.52875800             0.32456600
            s-f potential
              6
            2     13.27722700           283.24470600
            2      8.39951800            62.39646100
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            p-f potential
              8
            2     10.66568200            71.99171600
            2      9.28375300           143.97187100
            2      6.87274900             4.94961500
            2      6.32615000             9.74049900
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            d-f potential
              8
            2      8.21486600            36.37838300
            2      8.00869600            54.56271500
            2      5.05522700             9.88949900
            2      4.78255300            14.69387700
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            -AT     0
            AT-ECP     3     60
            f potential
              4
            2      5.81216300            19.87019800
            2      5.75371500            26.41645200
            2      2.51347200             0.99497000
            2      2.53626100             1.49070100
            s-f potential
              7
            2     30.20083200            49.95715800
            2     13.61230600           283.21037100
            2      8.52934000            62.28105200
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            p-f potential
              8
            2     10.85406500            71.98237100
            2      9.46822900           143.90353200
            2      7.03111400             4.87175900
            2      6.14385800             8.98305900
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            d-f potential
              8
            2      8.31351500            36.36323700
            2      7.99896500            54.54897000
            2      5.17996600             9.77628500
            2      4.94222600            14.26475500
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            -RN     0
            RN-ECP     3     60
            f potential
              4
            2      6.34857100            21.79729000
            2      6.29594900            28.94680500
            2      2.88211800             1.44736500
            2      2.90804800             2.17796400
            s-f potential
              7
            2     30.15124200            49.96555100
            2     14.52124100           283.07000000
            2      8.05203800            62.00287000
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            p-f potential
              8
            2     11.00994200            71.96911900
            2      9.61762500           143.86055900
            2      7.33600800             4.71476100
            2      6.40625300             9.01306500
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            d-f potential
              8
            2      8.36922000            36.36836500
            2      8.11697500            54.55176100
            2      5.35365600             9.63448700
            2      5.09721200            14.38790200
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            
 Initial command:
 /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe "/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/wB97XD_def2SVPD/28_pantolactone_Chair_STD/Gau-125613.inp" -scrdir="/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/wB97XD_def2SVPD/28_pantolactone_Chair_STD/"
 Entering Link 1 = /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe PID=    125617.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                24-Jul-2021 
 ******************************************
 %NoSave
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=120GB
 %chk=28_pantolactone_Chair_STD_wB97XD-def2SVPDr
 ----------------------------------------------------------------------
 #P wB97XD/Gen Integral=UltraFineGrid SCF=(NoSymm,MaxCyc=120) Polar=ROA
  Guess=Read Geom=Check CPHF=RdFreq
 ----------------------------------------------------------------------
 1/29=2,38=1,83=21,172=1/1;
 2/12=2,40=1/2;
 3/5=7,11=2,14=-4,25=1,30=1,36=2,74=-58,75=-5,116=-2/1,2,3;
 4/5=1,9=2/1;
 5/5=2,7=120,38=6,98=1/2;
 8/6=4,10=90,11=11/1;
 10/13=10,49=112,72=3/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/8=1,25=21/16;
 99/5=1/99;
 Leave Link    1 at Sat Jul 24 18:00:19 2021, MaxMem= 16106127360 cpu:               1.8 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l101.exe)
 -----------------
 ROA calculations.
 -----------------
 Structure from the checkpoint file:  "28_pantolactone_Chair_STD_wB97XD-def2SVPDr.chk"
 Charge =  0 Multiplicity = 1
 No Z-Matrix found in chk file; cartesian coordinates used.
  C                                                -1.391473000000     -0.248303000000     -0.123357000000
  C                                                -0.243522000000      0.655863000000     -0.542507000000
  C                                                 0.981653000000     -0.084895000000      0.017922000000
  C                                                 0.496618000000     -1.529573000000     -0.204524000000
  O                                                -0.939721000000     -1.510078000000      0.006228000000
  O                                                -2.521298000000      0.090990000000      0.087826000000
  O                                                -0.412527000000      1.974539000000     -0.102863000000
  H                                                -0.197683000000      0.620961000000     -1.642905000000
  H                                                 0.917744000000     -2.241771000000      0.501987000000
  H                                                 0.687270000000     -1.873494000000     -1.223519000000
  H                                                -1.358566000000      2.100303000000      0.062355000000
  C                                                 1.149948000000      0.199957000000      1.512528000000
  C                                                 2.267170000000      0.215237000000     -0.742530000000
  H                                                 0.252859000000     -0.059462000000      2.077615000000
  H                                                 1.351897000000      1.256730000000      1.677591000000
  H                                                 1.982205000000     -0.382220000000      1.911899000000
  H                                                 2.149353000000      0.028869000000     -1.811924000000
  H                                                 3.090365000000     -0.403337000000     -0.378159000000
  H                                                 2.550560000000      1.260108000000     -0.609664000000
 Recover connectivity data from disk.
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 NAtoms=     19 NQM=       19 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12          12          16          16          16           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000  12.0000000  15.9949146  15.9949146  15.9949146   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           0           0           0           0           1           1           1
 AtZEff=   3.6000000   3.6000000   3.6000000   3.6000000   5.6000000   5.6000000   5.6000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   6.0000000   8.0000000   8.0000000   8.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19
 IAtWgt=           1          12          12           1           1           1           1           1           1
 AtmWgt=   1.0078250  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           0           0           1           1           1           1           1           1
 AtZEff=   1.0000000   3.6000000   3.6000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000
 Using perturbation frequencies:    0.085645
 Leave Link  101 at Sat Jul 24 18:00:19 2021, MaxMem= 16106127360 cpu:               2.0 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.391473   -0.248303   -0.123357
      2          6           0       -0.243522    0.655863   -0.542507
      3          6           0        0.981653   -0.084895    0.017922
      4          6           0        0.496618   -1.529573   -0.204524
      5          8           0       -0.939721   -1.510078    0.006228
      6          8           0       -2.521298    0.090990    0.087826
      7          8           0       -0.412527    1.974539   -0.102863
      8          1           0       -0.197683    0.620961   -1.642905
      9          1           0        0.917744   -2.241771    0.501987
     10          1           0        0.687270   -1.873494   -1.223519
     11          1           0       -1.358566    2.100303    0.062355
     12          6           0        1.149948    0.199957    1.512528
     13          6           0        2.267170    0.215237   -0.742530
     14          1           0        0.252859   -0.059462    2.077615
     15          1           0        1.351897    1.256730    1.677591
     16          1           0        1.982205   -0.382220    1.911899
     17          1           0        2.149353    0.028869   -1.811924
     18          1           0        3.090365   -0.403337   -0.378159
     19          1           0        2.550560    1.260108   -0.609664
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.520196   0.000000
     3  C    2.382937   1.537484   0.000000
     4  C    2.283228   2.331988   1.540077   0.000000
     5  O    1.346458   2.340321   2.392271   1.451849   0.000000
     6  O    1.198425   2.429952   3.508060   3.437951   2.251991
     7  O    2.428947   1.400270   2.489899   3.621558   3.525959
     8  H    2.118910   1.101905   2.155786   2.678767   2.794922
     9  H    3.114073   3.291776   2.211451   1.087994   2.057019
    10  H    2.858807   2.779892   2.197026   1.092237   2.071581
    11  H    2.356167   1.922391   3.202138   4.085209   3.635029
    12  C    3.055467   2.524436   1.530788   2.523169   3.091905
    13  C    3.739507   2.556899   1.523457   2.543357   3.717728
    14  H    2.753864   2.761000   2.184977   2.725583   2.795922
    15  H    3.610349   2.799150   2.165996   3.469487   3.962347
    16  H    3.942322   3.472115   2.162558   2.828893   3.666237
    17  H    3.932624   2.780358   2.173661   2.782806   3.900822
    18  H    4.491751   3.501959   2.169090   2.833034   4.196930
    19  H    4.248697   2.859461   2.159714   3.487856   4.498368
                    6          7          8          9         10
     6  O    0.000000
     7  O    2.833908   0.000000
     8  H    2.945418   2.061568   0.000000
     9  H    4.176160   4.462369   3.746995   0.000000
    10  H    3.984185   4.156054   2.679801   1.779359   0.000000
    11  H    2.321623   0.968557   2.538506   4.922242   4.650804
    12  C    3.939505   2.863557   3.456893   2.652762   3.463989
    13  C    4.861518   3.268806   2.655332   3.067028   2.662749
    14  H    3.417286   3.055222   3.808967   2.772571   3.791690
    15  H    4.346026   2.607385   3.719018   3.716187   4.319314
    16  H    4.881876   3.917693   4.288929   2.564929   3.705617
    17  H    5.042607   3.642767   2.426462   3.467975   2.470403
    18  H    5.652633   4.242680   3.668791   2.979057   2.941235
    19  H    5.251388   3.089845   3.004819   4.020574   3.697043
                   11         12         13         14         15
    11  H    0.000000
    12  C    3.465106   0.000000
    13  C    4.165006   2.516685   0.000000
    14  H    3.364899   1.091508   3.476511   0.000000
    15  H    3.266070   1.088484   2.789161   1.760757   0.000000
    16  H    4.554611   1.091366   2.735718   1.766995   1.771538
    17  H    4.484335   3.475638   1.091887   4.328164   3.784216
    18  H    5.123988   2.775586   1.092268   3.768357   3.162942
    19  H    4.054479   2.754874   1.090742   3.773879   2.582313
                   16         17         18         19
    16  H    0.000000
    17  H    3.750172   0.000000
    18  H    2.544176   1.768612   0.000000
    19  H    3.062442   1.767016   1.764096   0.000000
 Stoichiometry    C6H10O3
 Framework group  C1[X(C6H10O3)]
 Deg. of freedom    51
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.50D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.391473   -0.248303   -0.123357
      2          6           0       -0.243522    0.655863   -0.542507
      3          6           0        0.981653   -0.084895    0.017922
      4          6           0        0.496618   -1.529573   -0.204524
      5          8           0       -0.939721   -1.510078    0.006228
      6          8           0       -2.521298    0.090990    0.087826
      7          8           0       -0.412527    1.974539   -0.102863
      8          1           0       -0.197683    0.620961   -1.642905
      9          1           0        0.917744   -2.241771    0.501987
     10          1           0        0.687270   -1.873494   -1.223519
     11          1           0       -1.358566    2.100303    0.062355
     12          6           0        1.149948    0.199957    1.512528
     13          6           0        2.267170    0.215237   -0.742530
     14          1           0        0.252859   -0.059462    2.077615
     15          1           0        1.351897    1.256730    1.677591
     16          1           0        1.982205   -0.382220    1.911899
     17          1           0        2.149353    0.028869   -1.811924
     18          1           0        3.090365   -0.403337   -0.378159
     19          1           0        2.550560    1.260108   -0.609664
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           2.4218185           1.5727158           1.2192347
 Leave Link  202 at Sat Jul 24 18:00:19 2021, MaxMem= 16106127360 cpu:               0.2 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l301.exe)
 General basis read from cards:  (5D, 7F)
 Centers:       8      9     10     11     14     15     16     17     18     19
 S 3 1.00
     Exponent=  1.3010701000D+01 Coefficients=  1.9682158000D-02
     Exponent=  1.9622572000D+00 Coefficients=  1.3796524000D-01
     Exponent=  4.4453796000D-01 Coefficients=  4.7831935000D-01
 S 1 1.00
     Exponent=  1.2194962000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.1704099050D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       1      2      3      4     12     13
 S 5 1.00
     Exponent=  1.2384016938D+03 Coefficients=  5.4568832082D-03
     Exponent=  1.8629004992D+02 Coefficients=  4.0638409211D-02
     Exponent=  4.2251176346D+01 Coefficients=  1.8025593888D-01
     Exponent=  1.1676557932D+01 Coefficients=  4.6315121755D-01
     Exponent=  3.5930506482D+00 Coefficients=  4.4087173314D-01
 S 1 1.00
     Exponent=  4.0245147363D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.3090182668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  6.7053540256D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  9.4680970621D+00 Coefficients=  3.8387871728D-02
     Exponent=  2.0103545142D+00 Coefficients=  2.1117025112D-01
     Exponent=  5.4771004707D-01 Coefficients=  5.1328172114D-01
 P 1 1.00
     Exponent=  1.5268613795D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.1713185140D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       5      6      7
 S 5 1.00
     Exponent=  2.2661767785D+03 Coefficients= -5.3431809926D-03
     Exponent=  3.4087010191D+02 Coefficients= -3.9890039230D-02
     Exponent=  7.7363135167D+01 Coefficients= -1.7853911985D-01
     Exponent=  2.1479644940D+01 Coefficients= -4.6427684959D-01
     Exponent=  6.6589433124D+00 Coefficients= -4.4309745172D-01
 S 1 1.00
     Exponent=  8.0975975668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  2.5530772234D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  7.6572453250D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.7721504317D+01 Coefficients=  4.3394573193D-02
     Exponent=  3.8635505440D+00 Coefficients=  2.3094120765D-01
     Exponent=  1.0480920883D+00 Coefficients=  5.1375311064D-01
 P 1 1.00
     Exponent=  2.7641544411D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  6.9002276350D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.2000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.7992024323D-01 Coefficients=  1.0000000000D+00
 ****
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   287 symmetry adapted cartesian basis functions of A   symmetry.
 There are   269 symmetry adapted basis functions of A   symmetry.
   269 basis functions,   397 primitive gaussians,   287 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       497.2901348258 Hartrees.
 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121
 HFx  wShort=  0.000000 wLong=  0.200000 cFull=  0.222036 cShort=  0.000000 cLong=  0.777964
 DFx  wShort=  0.000000 wLong=  0.200000 cFull=  0.000000 cShort=  0.000000 cLong=  1.000000
 NAtoms=   19 NActive=   19 NUniq=   19 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 R6Disp:  Grimme-D2 Dispersion energy=       -0.0125119413 Hartrees.
 Nuclear repulsion after empirical dispersion term =      497.2776228845 Hartrees.
 Leave Link  301 at Sat Jul 24 18:00:20 2021, MaxMem= 16106127360 cpu:               9.6 elap:               0.6
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=   269 RedAO= T EigKep=  1.60D-05  NBF=   269
 NBsUse=   269 1.00D-06 EigRej= -1.00D+00 NBFU=   269
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   287   287   287   287   287 MxSgAt=    19 MxSgA2=    19.
 Leave Link  302 at Sat Jul 24 18:00:20 2021, MaxMem= 16106127360 cpu:               4.2 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l303.exe)
 DipDrv:  MaxL=2.
 Leave Link  303 at Sat Jul 24 18:00:21 2021, MaxMem= 16106127360 cpu:               1.1 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l401.exe)
 Initial guess from the checkpoint file:  "28_pantolactone_Chair_STD_wB97XD-def2SVPDr.chk"
 SCF N**3 symmetry information disabled.
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    1.000000   -0.000000    0.000000   -0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Sat Jul 24 18:00:21 2021, MaxMem= 16106127360 cpu:               4.4 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l502.exe)
 Integral symmetry usage will be decided dynamically.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot= 16106127360 LenX= 16105955163 LenY= 16105872353
 Requested convergence on RMS density matrix=1.00D-08 within 120 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -459.889422725533    
 DIIS: error= 4.91D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -459.889422725533     IErMin= 1 ErrMin= 4.91D-03
 ErrMax= 4.91D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-02 BMatP= 1.37D-02
 IDIUse=3 WtCom= 9.51D-01 WtEn= 4.91D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.432 Goal=   None    Shift=    0.000
 GapD=    0.432 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=7.80D-03 MaxDP=8.67D-01              OVMax= 1.49D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.29D-03    CP:  1.12D+00
 E= -459.900098609929     Delta-E=       -0.010675884396 Rises=F Damp=F
 DIIS: error= 8.88D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -459.900098609929     IErMin= 2 ErrMin= 8.88D-04
 ErrMax= 8.88D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-04 BMatP= 1.37D-02
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.88D-03
 Coeff-Com:  0.216D-01 0.978D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.215D-01 0.979D+00
 Gap=     0.432 Goal=   None    Shift=    0.000
 RMSDP=1.18D-03 MaxDP=1.66D-01 DE=-1.07D-02 OVMax= 7.41D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.17D-04    CP:  1.14D+00  1.13D+00
 E= -459.900438489056     Delta-E=       -0.000339879127 Rises=F Damp=F
 DIIS: error= 8.13D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -459.900438489056     IErMin= 3 ErrMin= 8.13D-04
 ErrMax= 8.13D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-04 BMatP= 5.86D-04
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.13D-03
 Coeff-Com: -0.466D-01 0.491D+00 0.555D+00
 Coeff-En:   0.000D+00 0.233D+00 0.767D+00
 Coeff:     -0.462D-01 0.489D+00 0.557D+00
 Gap=     0.430 Goal=   None    Shift=    0.000
 RMSDP=1.67D-04 MaxDP=1.36D-02 DE=-3.40D-04 OVMax= 2.87D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.25D-04    CP:  1.14D+00  1.15D+00  1.02D+00
 E= -459.900788969767     Delta-E=       -0.000350480711 Rises=F Damp=F
 DIIS: error= 9.25D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -459.900788969767     IErMin= 4 ErrMin= 9.25D-05
 ErrMax= 9.25D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 5.25D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.168D-01 0.102D+00 0.172D+00 0.743D+00
 Coeff:     -0.168D-01 0.102D+00 0.172D+00 0.743D+00
 Gap=     0.431 Goal=   None    Shift=    0.000
 RMSDP=6.21D-05 MaxDP=1.55D-03 DE=-3.50D-04 OVMax= 7.13D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.78D-05    CP:  1.14D+00  1.15D+00  1.08D+00  1.09D+00
 E= -459.900800323821     Delta-E=       -0.000011354055 Rises=F Damp=F
 DIIS: error= 3.70D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -459.900800323821     IErMin= 5 ErrMin= 3.70D-05
 ErrMax= 3.70D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-06 BMatP= 1.24D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.142D-02-0.353D-01-0.317D-01 0.232D+00 0.833D+00
 Coeff:      0.142D-02-0.353D-01-0.317D-01 0.232D+00 0.833D+00
 Gap=     0.431 Goal=   None    Shift=    0.000
 RMSDP=2.62D-05 MaxDP=1.45D-03 DE=-1.14D-05 OVMax= 3.85D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.59D-05    CP:  1.14D+00  1.15D+00  1.10D+00  1.16D+00  1.01D+00
 E= -459.900802104523     Delta-E=       -0.000001780702 Rises=F Damp=F
 DIIS: error= 1.14D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -459.900802104523     IErMin= 6 ErrMin= 1.14D-05
 ErrMax= 1.14D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-08 BMatP= 1.59D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.116D-02-0.161D-01-0.179D-01 0.479D-01 0.278D+00 0.707D+00
 Coeff:      0.116D-02-0.161D-01-0.179D-01 0.479D-01 0.278D+00 0.707D+00
 Gap=     0.431 Goal=   None    Shift=    0.000
 RMSDP=5.08D-06 MaxDP=1.42D-04 DE=-1.78D-06 OVMax= 1.08D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.97D-06    CP:  1.14D+00  1.15D+00  1.11D+00  1.17D+00  1.03D+00
                    CP:  1.07D+00
 E= -459.900802202218     Delta-E=       -0.000000097695 Rises=F Damp=F
 DIIS: error= 4.18D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -459.900802202218     IErMin= 7 ErrMin= 4.18D-06
 ErrMax= 4.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-08 BMatP= 9.46D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.254D-03-0.150D-02-0.239D-02-0.128D-01-0.768D-02 0.299D+00
 Coeff-Com:  0.725D+00
 Coeff:      0.254D-03-0.150D-02-0.239D-02-0.128D-01-0.768D-02 0.299D+00
 Coeff:      0.725D+00
 Gap=     0.431 Goal=   None    Shift=    0.000
 RMSDP=2.16D-06 MaxDP=9.24D-05 DE=-9.77D-08 OVMax= 4.84D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.51D-06    CP:  1.14D+00  1.15D+00  1.11D+00  1.17D+00  1.04D+00
                    CP:  1.11D+00  1.15D+00
 E= -459.900802222583     Delta-E=       -0.000000020365 Rises=F Damp=F
 DIIS: error= 1.49D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -459.900802222583     IErMin= 8 ErrMin= 1.49D-06
 ErrMax= 1.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-09 BMatP= 2.01D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.301D-04 0.137D-02 0.131D-02-0.117D-01-0.387D-01 0.316D-01
 Coeff-Com:  0.280D+00 0.736D+00
 Coeff:     -0.301D-04 0.137D-02 0.131D-02-0.117D-01-0.387D-01 0.316D-01
 Coeff:      0.280D+00 0.736D+00
 Gap=     0.431 Goal=   None    Shift=    0.000
 RMSDP=7.81D-07 MaxDP=3.09D-05 DE=-2.04D-08 OVMax= 2.71D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.52D-07    CP:  1.14D+00  1.15D+00  1.11D+00  1.17D+00  1.04D+00
                    CP:  1.14D+00  1.16D+00  1.16D+00
 E= -459.900802225218     Delta-E=       -0.000000002635 Rises=F Damp=F
 DIIS: error= 1.17D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -459.900802225218     IErMin= 9 ErrMin= 1.17D-06
 ErrMax= 1.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-10 BMatP= 2.21D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.579D-04 0.980D-03 0.112D-02-0.412D-02-0.192D-01-0.291D-01
 Coeff-Com:  0.250D-01 0.367D+00 0.659D+00
 Coeff:     -0.579D-04 0.980D-03 0.112D-02-0.412D-02-0.192D-01-0.291D-01
 Coeff:      0.250D-01 0.367D+00 0.659D+00
 Gap=     0.431 Goal=   None    Shift=    0.000
 RMSDP=3.00D-07 MaxDP=1.93D-05 DE=-2.63D-09 OVMax= 9.70D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.85D-07    CP:  1.14D+00  1.15D+00  1.11D+00  1.17D+00  1.04D+00
                    CP:  1.14D+00  1.19D+00  1.26D+00  1.15D+00
 E= -459.900802225761     Delta-E=       -0.000000000543 Rises=F Damp=F
 DIIS: error= 2.69D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -459.900802225761     IErMin=10 ErrMin= 2.69D-07
 ErrMax= 2.69D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-11 BMatP= 5.42D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.200D-04 0.239D-03 0.288D-03-0.411D-03-0.336D-02-0.146D-01
 Coeff-Com: -0.222D-01 0.728D-01 0.262D+00 0.706D+00
 Coeff:     -0.200D-04 0.239D-03 0.288D-03-0.411D-03-0.336D-02-0.146D-01
 Coeff:     -0.222D-01 0.728D-01 0.262D+00 0.706D+00
 Gap=     0.431 Goal=   None    Shift=    0.000
 RMSDP=1.24D-07 MaxDP=1.23D-05 DE=-5.43D-10 OVMax= 3.01D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.33D-08    CP:  1.14D+00  1.15D+00  1.11D+00  1.17D+00  1.04D+00
                    CP:  1.14D+00  1.20D+00  1.29D+00  1.21D+00  1.19D+00
 E= -459.900802225782     Delta-E=       -0.000000000021 Rises=F Damp=F
 DIIS: error= 9.43D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -459.900802225782     IErMin=11 ErrMin= 9.43D-08
 ErrMax= 9.43D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-12 BMatP= 3.96D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.896D-06-0.467D-04-0.573D-04 0.420D-03 0.142D-02-0.719D-03
 Coeff-Com: -0.112D-01-0.232D-01-0.999D-02 0.236D+00 0.807D+00
 Coeff:      0.896D-06-0.467D-04-0.573D-04 0.420D-03 0.142D-02-0.719D-03
 Coeff:     -0.112D-01-0.232D-01-0.999D-02 0.236D+00 0.807D+00
 Gap=     0.431 Goal=   None    Shift=    0.000
 RMSDP=5.00D-08 MaxDP=4.89D-06 DE=-2.08D-11 OVMax= 1.15D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.33D-08    CP:  1.14D+00  1.15D+00  1.11D+00  1.17D+00  1.04D+00
                    CP:  1.14D+00  1.19D+00  1.31D+00  1.24D+00  1.27D+00
                    CP:  1.17D+00
 E= -459.900802225807     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 1.74D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -459.900802225807     IErMin=12 ErrMin= 1.74D-08
 ErrMax= 1.74D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-13 BMatP= 4.51D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.237D-05-0.376D-04-0.473D-04 0.149D-03 0.691D-03 0.146D-02
 Coeff-Com: -0.298D-03-0.119D-01-0.336D-01-0.191D-01 0.180D+00 0.883D+00
 Coeff:      0.237D-05-0.376D-04-0.473D-04 0.149D-03 0.691D-03 0.146D-02
 Coeff:     -0.298D-03-0.119D-01-0.336D-01-0.191D-01 0.180D+00 0.883D+00
 Gap=     0.431 Goal=   None    Shift=    0.000
 RMSDP=1.52D-08 MaxDP=9.37D-07 DE=-2.55D-11 OVMax= 4.94D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.33D-09    CP:  1.14D+00  1.15D+00  1.11D+00  1.17D+00  1.04D+00
                    CP:  1.14D+00  1.19D+00  1.31D+00  1.24D+00  1.31D+00
                    CP:  1.27D+00  1.17D+00
 E= -459.900802225784     Delta-E=        0.000000000023 Rises=F Damp=F
 DIIS: error= 5.27D-09 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -459.900802225807     IErMin=13 ErrMin= 5.27D-09
 ErrMax= 5.27D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-14 BMatP= 3.05D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.105D-06 0.108D-05 0.111D-05-0.189D-04-0.704D-04 0.164D-03
 Coeff-Com:  0.825D-03 0.146D-02-0.243D-02-0.200D-01-0.598D-01 0.623D-01
 Coeff-Com:  0.102D+01
 Coeff:      0.105D-06 0.108D-05 0.111D-05-0.189D-04-0.704D-04 0.164D-03
 Coeff:      0.825D-03 0.146D-02-0.243D-02-0.200D-01-0.598D-01 0.623D-01
 Coeff:      0.102D+01
 Gap=     0.431 Goal=   None    Shift=    0.000
 RMSDP=4.50D-09 MaxDP=5.49D-07 DE= 2.30D-11 OVMax= 2.15D-07

 SCF Done:  E(RwB97XD) =  -459.900802226     A.U. after   13 cycles
            NFock= 13  Conv=0.45D-08     -V/T= 2.0103
 KE= 4.552206497684D+02 PE=-2.067129268332D+03 EE= 6.547301934538D+02
 Leave Link  502 at Sat Jul 24 18:01:01 2021, MaxMem= 16106127360 cpu:             634.1 elap:              39.8
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   269
 NBasis=   269 NAE=    35 NBE=    35 NFC=     0 NFV=     0
 NROrb=    269 NOA=    35 NOB=    35 NVA=   234 NVB=   234

 **** Warning!!: The largest alpha MO coefficient is  0.62622574D+02

 Leave Link  801 at Sat Jul 24 18:01:01 2021, MaxMem= 16106127360 cpu:               0.6 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1002.exe)
 Minotr:  Closed shell wavefunction.
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
                with respect to quadrupole field.
          Differentiating once with respect to magnetic field using GIAOs.
          Electric field/nuclear overlap derivatives assumed to be zero.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
         5754 words used for storage of precomputed grid.
 Two-electron integral symmetry used by symmetrizing perturbed Fock matrices.
          MDV=   16106127360 using IRadAn=       1.
          Solving linear equations simultaneously, MaxMat=     384.
          Doing perturbations at frequencies    0.085645
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=      6100 IOpCl=  0 I1Cent=           7 NGrid=          19
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FoFJK:  IHMeth= 1 ICntrl=    6127 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 CalDSu exits because no D1Ps are significant.
          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=    12.
     11 vectors produced by pass  0 Test12= 1.37D-13 8.33D-09 XBig12= 1.00D+00 2.77D-01.
 AX will form    11 AO Fock derivatives at one time.
     11 vectors produced by pass  1 Test12= 1.37D-13 8.33D-09 XBig12= 1.77D-01 5.59D-02.
     11 vectors produced by pass  2 Test12= 1.37D-13 8.33D-09 XBig12= 3.21D-02 3.61D-02.
     11 vectors produced by pass  3 Test12= 1.37D-13 8.33D-09 XBig12= 1.91D-03 1.04D-02.
     11 vectors produced by pass  4 Test12= 1.37D-13 8.33D-09 XBig12= 1.45D-04 3.20D-03.
     11 vectors produced by pass  5 Test12= 1.37D-13 8.33D-09 XBig12= 8.41D-06 6.32D-04.
     11 vectors produced by pass  6 Test12= 1.37D-13 8.33D-09 XBig12= 2.61D-07 8.00D-05.
     11 vectors produced by pass  7 Test12= 1.37D-13 8.33D-09 XBig12= 4.93D-09 1.10D-05.
     11 vectors produced by pass  8 Test12= 1.37D-13 8.33D-09 XBig12= 9.76D-11 1.60D-06.
      9 vectors produced by pass  9 Test12= 1.37D-13 8.33D-09 XBig12= 1.55D-12 1.76D-07.
      5 vectors produced by pass 10 Test12= 1.37D-13 8.33D-09 XBig12= 2.21D-14 2.07D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 2.84D-14
 Solved reduced A of dimension   113 with    12 vectors.
 FullF1:  Do perturbations      1 to      12.
 SCF Polarizability for W=    0.085645:
                1             2             3 
      1  0.906633D+02
      2 -0.422646D+01  0.788896D+02
      3 -0.174391D+01  0.801091D+00  0.718330D+02
 Isotropic polarizability for W=    0.085645       80.46 Bohr**3.
 Dipole-quadrupole polarizability for W=    0.085645:
                 1             2             3 
      1   0.318854D+02  0.134181D+02  0.441912D+01
      2  -0.189515D+02 -0.656949D+01 -0.121546D+01
      3  -0.129339D+02 -0.684864D+01 -0.320366D+01
      4   0.324201D+01  0.478808D+02  0.481138D+00
      5   0.743065D+01  0.476771D+00  0.773726D+02
      6  -0.362761D+00  0.455366D+01 -0.285971D+01
 Dipole-magnetic dipole polarizability for W=    0.085645:
                 1             2             3 
      1  -0.837321D+00 -0.140548D+01 -0.711271D+00
      2   0.349431D+01  0.814220D+00  0.336905D+02
      3  -0.135830D+02 -0.182324D+02 -0.169577D+00
 DQ contribution to OR G for W=    0.085645:
                 1             2             3 
      1  -0.436760D-02  0.576912D+01 -0.398893D+01
      2  -0.301153D+01  0.843899D+00  0.903065D+02
      3  -0.101761D+02 -0.668322D+02 -0.839532D+00
 Optical Rotation G' tensor for W=    0.085645:
                 1             2             3 
      1   0.321230D+00 -0.177510D+00  0.180295D+01
      2  -0.177510D+00 -0.292474D+00 -0.930225D+00
      3   0.180295D+01 -0.930225D+00 -0.221433D+00
 OR G Eigenvalues:    -1.9957    -0.3077     2.1107  Iso=     0.0642
 Eigenvectors:
   (1)  -0.557792   0.352297   0.751502
   (2)   0.460048   0.884859  -0.073349
   (3)   0.690814  -0.304813   0.655641
 w=    0.085645 a.u., Optical Rotation Beta=      0.0642 au.
 Molar Mass =    130.1432 grams/mole, [Alpha] ( 5320.0 A) =       23.41 deg.
 PxScal for PaGxPb-FJK:  IOpCl= 0 ISclPx=1 IMOff=     1 NMtTot=    25 NTT=   36315 ScalPx= 4.64D+01
 PxSclF for G(T1ab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   36315 IRwP= 19996     0 IPTmp= 19977     0 ScalPx= 1.38D+03
 FullF1:  Do perturbations      1 to      30.
          There are    36 degrees of freedom in the 2nd order CPHF.
     30 vectors produced by pass  0 Test12= 2.28D-14 2.78D-09 XBig12= 1.00D+00 4.09D-01.
     30 vectors produced by pass  1 Test12= 2.28D-14 2.78D-09 XBig12= 4.63D-02 3.43D-02.
     30 vectors produced by pass  2 Test12= 2.28D-14 2.78D-09 XBig12= 2.42D-03 1.04D-02.
     30 vectors produced by pass  3 Test12= 2.28D-14 2.78D-09 XBig12= 3.42D-05 1.11D-03.
     30 vectors produced by pass  4 Test12= 2.28D-14 2.78D-09 XBig12= 4.23D-07 8.50D-05.
     30 vectors produced by pass  5 Test12= 2.28D-14 2.78D-09 XBig12= 5.95D-09 9.11D-06.
     30 vectors produced by pass  6 Test12= 2.28D-14 2.78D-09 XBig12= 4.91D-11 9.14D-07.
     30 vectors produced by pass  7 Test12= 2.28D-14 2.78D-09 XBig12= 3.13D-13 6.02D-08.
      3 vectors produced by pass  8 Test12= 2.28D-14 2.78D-09 XBig12= 2.05D-15 4.86D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-15
 Solved reduced A of dimension   243 with    30 vectors.
 PxScal for FxTab-FJK:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   36315 ScalPx= 1.24D+03
 PxScal for FxTab-XC:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   36315 ScalPx= 1.24D+03
 PxSclF for G(Xab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   36315 IRwP= 19978     0 IPTmp= 19973     0 ScalPx= 1.14D+03
 FullF1:  Do perturbations      1 to      30.
 End of Minotr F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.085645
 Property number 1 -- Alpha(-w,w) frequency  1    0.085645:
                 1             2             3 
      1   0.906633D+02 -0.422646D+01 -0.174391D+01
      2  -0.422646D+01  0.788896D+02  0.801091D+00
      3  -0.174391D+01  0.801091D+00  0.718330D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.085645:
                 1             2             3 
      1  -0.837321D+00 -0.140548D+01 -0.711271D+00
      2   0.349431D+01  0.814220D+00  0.336905D+02
      3  -0.135830D+02 -0.182324D+02 -0.169577D+00
 Property number 4 -- D-Q polarizability frequency  1    0.085645:
                 1             2             3 
      1   0.318854D+02  0.134181D+02  0.441912D+01
      2  -0.189515D+02 -0.656949D+01 -0.121546D+01
      3  -0.129339D+02 -0.684864D+01 -0.320366D+01
      4   0.324201D+01  0.478808D+02  0.481138D+00
      5   0.743065D+01  0.476771D+00  0.773726D+02
      6  -0.362761D+00  0.455366D+01 -0.285971D+01
 End of Minotr F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    57 ND12= 1 LenFil=    2055:
 Frequencies=    0.085645
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.780127D+01 -0.254096D+01 -0.455346D+00 -0.155537D+01 -0.129916D+01
      2  -0.254096D+01  0.728274D+00  0.970514D-01 -0.129916D+01  0.391688D+00
      3  -0.455346D+00  0.970514D-01  0.255687D+00  0.169328D+00  0.666956D-01
                 6             7             8             9            10 
      1   0.169328D+00 -0.158495D+01  0.244171D-01  0.277579D+00 -0.339225D+01
      2   0.666956D-01  0.244171D-01 -0.555510D+00 -0.307092D+00  0.250448D+01
      3  -0.665841D+00  0.277579D+00 -0.307092D+00 -0.818346D+00 -0.125919D+01
                11            12            13            14            15 
      1   0.250448D+01 -0.125919D+01  0.290193D+01  0.498626D+00 -0.660684D-01
      2   0.692107D-01  0.453574D-01  0.498626D+00 -0.142106D+01 -0.279097D+00
      3   0.453574D-01 -0.722109D+00 -0.660684D-01 -0.279097D+00  0.194038D+01
                16            17            18            19            20 
      1  -0.751690D+00  0.659647D+00 -0.837544D+00  0.209147D+01 -0.184221D+01
      2   0.659647D+00 -0.993370D+00  0.747964D+00 -0.184221D+01  0.288125D+01
      3  -0.837544D+00  0.747964D+00  0.707797D+01  0.332670D+01  0.111112D+00
                21            22            23            24            25 
      1   0.332670D+01 -0.214788D+01  0.264986D+01 -0.165724D+00  0.371813D+01
      2   0.111112D+00  0.264986D+01  0.312910D+01  0.143780D+01 -0.354412D-01
      3  -0.590971D+00 -0.165724D+00  0.143780D+01 -0.187643D+01 -0.568708D+00
                26            27            28            29            30 
      1  -0.354412D-01 -0.568708D+00  0.227159D+01  0.323323D+00 -0.117463D+01
      2   0.108754D+01 -0.173325D+01  0.323323D+00 -0.274671D+01 -0.114868D+00
      3  -0.173325D+01 -0.622963D+01 -0.117463D+01 -0.114868D+00 -0.232844D+01
                31            32            33            34            35 
      1   0.923483D-01 -0.270019D+01  0.447877D+00 -0.102505D+01  0.228505D+00
      2  -0.270019D+01 -0.101585D+01 -0.133099D+01  0.228505D+00 -0.129676D+01
      3   0.447877D+00 -0.133099D+01  0.241081D+01 -0.168365D+01  0.365762D+01
                36            37            38            39            40 
      1  -0.168365D+01 -0.386603D+01 -0.219912D+01  0.322394D+00 -0.198882D+01
      2   0.365762D+01 -0.219912D+01 -0.813495D+00  0.303762D+00 -0.402522D+00
      3   0.371792D+01  0.322394D+00  0.303762D+00  0.593465D+00 -0.172753D+00
                41            42            43            44            45 
      1  -0.402522D+00 -0.172753D+00  0.698805D+00  0.197196D+00 -0.503950D+00
      2  -0.532921D+01  0.488345D+00  0.197196D+00  0.647433D+00 -0.145748D+01
      3   0.488345D+00 -0.878045D+00 -0.503950D+00 -0.145748D+01  0.598094D+00
                46            47            48            49            50 
      1  -0.171797D+02  0.261990D+01  0.919645D+00  0.197963D+01 -0.295430D+01
      2   0.261990D+01 -0.357769D+01 -0.185521D+00 -0.295430D+01  0.236585D+01
      3   0.919645D+00 -0.185521D+00 -0.211944D+01 -0.145749D+00  0.330438D+00
                51            52            53            54            55 
      1  -0.145749D+00  0.212672D+01 -0.216112D+00 -0.355243D+01  0.387660D+01
      2   0.330438D+00 -0.216112D+00  0.677706D+00  0.796928D+00 -0.337593D+00
      3   0.790239D+00 -0.355243D+01  0.796928D+00  0.123533D+01  0.887133D-01
                56            57            58            59            60 
      1  -0.337593D+00  0.887133D-01 -0.193130D+00 -0.377861D-01  0.314675D+00
      2   0.338396D+01  0.233862D+00 -0.377861D-01  0.619638D+01 -0.352190D+00
      3   0.233862D+00  0.105118D+01  0.314675D+00 -0.352190D+00 -0.366726D+00
                61            62            63            64            65 
      1  -0.662229D+00 -0.133168D-02  0.404032D+00  0.883638D+00 -0.368863D+00
      2  -0.133168D-02  0.130850D+00  0.103879D+01 -0.368863D+00 -0.929883D-01
      3   0.404032D+00  0.103879D+01 -0.280423D+00 -0.105251D+01  0.644973D-01
                66            67            68            69            70 
      1  -0.105251D+01 -0.504553D+00 -0.202894D+00  0.444870D-01 -0.182664D+01
      2   0.644973D-01 -0.202894D+00  0.455034D+00 -0.122934D+01 -0.896037D-02
      3   0.355087D+00  0.444870D-01 -0.122934D+01 -0.197684D+00  0.150565D+00
                71            72            73            74            75 
      1  -0.896037D-02  0.150565D+00  0.169626D+01 -0.165808D+01  0.112955D+01
      2  -0.170498D+01  0.392848D+00 -0.165808D+01  0.233930D+01 -0.706371D+00
      3   0.392848D+00 -0.912841D+01  0.112955D+01 -0.706371D+00  0.108086D+01
                76            77            78            79            80 
      1  -0.148153D+01  0.190727D+01 -0.532430D+00  0.158625D+01 -0.947816D+00
      2   0.190727D+01 -0.529807D+01  0.184574D+01 -0.947816D+00  0.335245D+01
      3  -0.532430D+00  0.184574D+01 -0.176548D+01  0.120384D+01 -0.238945D+01
                81            82            83            84            85 
      1   0.120384D+01  0.675448D+00 -0.792720D+00 -0.126771D+01 -0.547391D+00
      2  -0.238945D+01 -0.792720D+00  0.812939D+00  0.497669D+00  0.961143D+00
      3   0.194680D+01 -0.126771D+01  0.497669D+00  0.101538D+01  0.232869D+00
                86            87            88            89            90 
      1   0.961143D+00  0.232869D+00 -0.216641D+01  0.487702D+00  0.139677D+01
      2  -0.241661D+01 -0.170754D+01  0.487702D+00 -0.297503D+01 -0.346124D+01
      3  -0.170754D+01 -0.182016D+01  0.139677D+01 -0.346124D+01 -0.626543D+01
                91            92            93            94            95 
      1  -0.469402D+01  0.209436D+01  0.445983D+00  0.145369D+01 -0.127584D+01
      2   0.209436D+01 -0.402062D+01 -0.286989D+00 -0.127584D+01  0.162283D+01
      3   0.445983D+00 -0.286989D+00 -0.108536D+01 -0.174422D+00  0.125242D+00
                96            97            98            99           100 
      1  -0.174422D+00  0.896302D+00 -0.318020D+00 -0.597845D+00  0.822488D-01
      2   0.125242D+00 -0.318020D+00  0.790773D+00  0.674896D+00  0.259375D+01
      3   0.540760D+00 -0.597845D+00  0.674896D+00  0.440118D+00 -0.418766D+01
               101           102           103           104           105 
      1   0.259375D+01 -0.418766D+01  0.281719D+01 -0.249115D+01  0.405583D+00
      2  -0.195943D+01  0.383500D+00 -0.249115D+01 -0.419816D+01 -0.236546D+01
      3   0.383500D+00  0.126027D+01  0.405583D+00 -0.236546D+01  0.192611D+01
               106           107           108           109           110 
      1  -0.378548D+01  0.239073D+00  0.123990D+01 -0.101872D+01  0.244381D+01
      2   0.239073D+00 -0.120635D+01  0.169365D+01  0.244381D+01 -0.286945D+01
      3   0.123990D+01  0.169365D+01  0.376078D+01 -0.312466D+01  0.269384D+00
               111           112           113           114           115 
      1  -0.312466D+01  0.272323D+01 -0.343713D+01  0.235010D+00 -0.335558D+01
      2   0.269384D+00 -0.343713D+01 -0.418653D+01 -0.928305D+00  0.280949D+00
      3   0.142551D+01  0.235010D+00 -0.928305D+00  0.172629D+01  0.645291D+00
               116           117           118           119           120 
      1   0.280949D+00  0.645291D+00 -0.383719D+01 -0.822482D+00  0.229212D+01
      2  -0.104570D+01  0.152849D+01 -0.822482D+00 -0.862277D+00  0.229549D+00
      3   0.152849D+01  0.635545D+01  0.229212D+01  0.229549D+00 -0.364341D+01
               121           122           123           124           125 
      1  -0.972185D+00 -0.504273D+00  0.337473D+00  0.201129D+01  0.199637D+00
      2  -0.504273D+00 -0.125909D+00  0.957506D+00  0.199637D+00  0.807508D+00
      3   0.337473D+00  0.957506D+00 -0.117299D+01 -0.199363D+01 -0.603941D+00
               126           127           128           129           130 
      1  -0.199363D+01  0.731766D+00  0.898719D+00  0.782549D+00  0.158371D+01
      2  -0.603941D+00  0.898719D+00  0.113732D+01  0.353809D+00  0.160755D+01
      3   0.348289D+01  0.782549D+00  0.353809D+00  0.237761D+00  0.825582D+00
               131           132           133           134           135 
      1   0.160755D+01  0.825582D+00  0.508231D+00  0.273203D+00  0.205704D+00
      2   0.646388D+01  0.226454D+01  0.273203D+00  0.122392D+01  0.109249D+01
      3   0.226454D+01  0.253831D+01  0.205704D+00  0.109249D+01  0.726161D+00
               136           137           138           139           140 
      1   0.476570D+01 -0.171852D+01  0.279990D+01 -0.250814D+01  0.174154D+01
      2  -0.171852D+01  0.173825D+01 -0.855524D+00  0.174154D+01 -0.151636D+01
      3   0.279990D+01 -0.855524D+00  0.259041D+01 -0.131578D+01  0.138866D+01
               141           142           143           144           145 
      1  -0.131578D+01  0.188005D+01 -0.650555D+00  0.160983D+01 -0.223368D+00
      2   0.138866D+01 -0.650555D+00  0.842634D+00 -0.106069D+01 -0.372459D+00
      3  -0.217811D+01  0.160983D+01 -0.106069D+01  0.203067D+01 -0.578435D+00
               146           147           148           149           150 
      1  -0.372459D+00 -0.578435D+00 -0.712598D+00  0.466400D+00  0.168782D+00
      2   0.410506D-01 -0.400637D-01  0.466400D+00 -0.447273D-01 -0.980707D+00
      3  -0.400637D-01 -0.573537D+00  0.168782D+00 -0.980707D+00 -0.115207D+01
               151           152           153           154           155 
      1  -0.170705D+01 -0.509027D-01  0.132065D+01  0.728861D+01 -0.226254D+01
      2  -0.509027D-01 -0.117505D+01 -0.617641D+00 -0.226254D+01  0.197626D+01
      3   0.132065D+01 -0.617641D+00 -0.865912D+01  0.790761D+00 -0.308265D+00
               156           157           158           159           160 
      1   0.790761D+00 -0.391078D+01  0.237251D+01 -0.191822D+00  0.252963D+01
      2  -0.308265D+00  0.237251D+01 -0.167494D+01  0.408214D+00 -0.525901D+00
      3   0.994308D+00 -0.191822D+00  0.408214D+00 -0.108800D+01  0.933906D+00
               161           162           163           164           165 
      1  -0.525901D+00  0.933906D+00  0.204672D+01  0.143721D+01  0.201824D+00
      2   0.826203D+00 -0.684066D+00  0.143721D+01  0.183484D+01 -0.919522D-01
      3  -0.684066D+00  0.361549D+00  0.201824D+00 -0.919522D-01  0.203352D+00
               166           167           168           169           170 
      1   0.297064D+01  0.310034D+01 -0.416921D+00  0.909680D+00  0.164712D+00
      2   0.310034D+01  0.660267D+01 -0.139563D+00  0.164712D+00  0.565734D+00
      3  -0.416921D+00 -0.139563D+00  0.128864D+01  0.349688D+00  0.691181D+00
               171 
      1   0.349688D+00
      2   0.691181D+00
      3  -0.352374D+00
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1  -0.101842D+01  0.362544D+01 -0.885655D+00  0.281062D+01  0.156314D+01
      2  -0.181427D+01 -0.290674D+01 -0.104432D+02 -0.210186D+01 -0.626016D+00
      3  -0.170340D+01  0.866245D+01  0.108700D+01  0.455586D+00 -0.332950D+01
                 6             7             8             9            10 
      1   0.436782D+01  0.646707D+00  0.119979D+02 -0.183002D+01  0.325072D+00
      2   0.255126D+01 -0.135312D+02 -0.289913D+01  0.352199D+01 -0.352656D+01
      3  -0.164079D+01  0.278993D+01 -0.563231D+01  0.272322D+00  0.132651D+01
                11            12            13            14            15 
      1  -0.912621D+00 -0.255341D+01 -0.187857D+01  0.808752D+00 -0.761364D+00
      2   0.215728D+01  0.143233D+01  0.379636D+01  0.334879D+00  0.329217D+01
      3  -0.260747D+01 -0.617332D+00  0.653612D+01 -0.833968D+00  0.111968D+01
                16            17            18            19            20 
      1  -0.109572D+01  0.231025D+01 -0.115003D+01 -0.629009D+00 -0.210978D+00
      2  -0.225514D+01  0.888828D+00 -0.451279D+01  0.791790D+01 -0.194068D+00
      3  -0.553065D+00  0.214313D+01 -0.191566D+01  0.261474D+01 -0.824685D+01
                21            22            23            24            25 
      1   0.725862D+00 -0.291823D+00  0.482313D+00 -0.584651D+01  0.432384D+00
      2   0.410166D+01 -0.797709D+00  0.176330D+01 -0.243933D+01 -0.517825D+01
      3  -0.126613D-01 -0.294754D-01 -0.562807D+01 -0.264821D+01  0.635713D+00
                26            27            28            29            30 
      1   0.245462D+01 -0.909952D+00 -0.622052D-01  0.198086D+01 -0.423768D+01
      2  -0.235394D+01 -0.425782D+01 -0.173777D+01  0.623072D+00 -0.236999D+01
      3  -0.219762D+01  0.177690D+01 -0.998649D+01  0.151140D+01  0.787355D+00
                31            32            33            34            35 
      1   0.296570D+01 -0.348112D+01  0.522800D+01 -0.287528D+01  0.119180D+02
      2  -0.257803D+00 -0.242828D+01  0.194247D+01 -0.618626D+01  0.465149D+01
      3   0.403820D+01  0.571219D+01  0.160295D+01  0.214051D+00  0.139754D+01
                36            37            38            39            40 
      1   0.607835D+01 -0.367024D+00 -0.148900D+01 -0.407389D+00  0.118663D+01
      2   0.270985D+01 -0.322691D+00  0.122923D+01  0.600122D+01  0.609546D+00
      3   0.127913D+01  0.951385D+01 -0.255572D+01 -0.102698D+01  0.113459D+02
                41            42            43            44            45 
      1   0.167010D+01 -0.651664D+01 -0.425246D+01 -0.181014D+01  0.176572D+01
      2  -0.382357D+00 -0.566207D+00 -0.303820D+01  0.356703D+01 -0.130360D+01
      3  -0.475908D+01 -0.827251D-01 -0.328695D+01  0.627869D+00 -0.264258D+00
                46            47            48            49            50 
      1   0.133939D+01 -0.957232D+00  0.146713D+01 -0.994003D+00 -0.303895D+00
      2  -0.299480D+01  0.309823D+00  0.147960D+02  0.105450D+01 -0.598736D+00
      3   0.857923D+01 -0.199625D+02 -0.615737D+00 -0.239638D+01  0.889095D+01
                51            52            53            54            55 
      1  -0.355795D+01 -0.172134D+01  0.617238D+00  0.600472D+00  0.125199D+01
      2  -0.211761D+01  0.468331D+01  0.608644D+00 -0.433764D+01 -0.338616D+00
      3   0.790206D+00 -0.481552D+00  0.436376D+01  0.278312D+01  0.127096D+02
                56            57            58            59            60 
      1  -0.122981D+01 -0.183058D+01  0.115521D+00 -0.330772D+01 -0.634404D+01
      2   0.827225D+00  0.116593D+01 -0.632870D+00 -0.668344D+00 -0.111809D+01
      3  -0.505608D+00 -0.881261D+00  0.576544D+01  0.378643D+01  0.160741D+00
                61            62            63            64            65 
      1  -0.749917D+00  0.175769D+01 -0.192229D+01  0.220650D+00 -0.114232D+00
      2  -0.358399D+01  0.355529D+00 -0.390315D-01  0.209908D+01 -0.304930D+00
      3  -0.127835D+01  0.129997D+00  0.178657D+01  0.615942D+00 -0.938986D+00
                66            67            68            69            70 
      1   0.265291D+00 -0.404826D+00  0.579541D+00  0.504535D+00 -0.484903D+00
      2  -0.239797D+00 -0.985208D+00  0.448260D+00 -0.452482D-01 -0.461392D+01
      3  -0.514798D+00  0.283337D+00  0.115803D+00 -0.358284D+00 -0.930128D+00
                71            72            73            74            75 
      1   0.380276D+01  0.425664D+01  0.269175D+01 -0.163513D+01  0.287579D+01
      2   0.275887D+00  0.326563D+01  0.807260D+00 -0.762472D+00  0.204697D+01
      3  -0.793392D+00  0.649581D+00 -0.270254D+01 -0.223380D-01 -0.177474D+01
                76            77            78            79            80 
      1  -0.179184D+01  0.425063D+01 -0.540296D+01  0.286816D+01 -0.360577D+01
      2   0.239588D+00  0.176363D+01 -0.199712D+01 -0.449206D-01 -0.217298D+01
      3   0.414900D+01 -0.617552D+00 -0.167450D+00 -0.381343D+01 -0.120349D+01
                81            82            83            84            85 
      1   0.550219D+01 -0.233585D+01  0.640432D-01  0.198958D+01 -0.204356D+00
      2   0.208970D+01  0.143594D+00 -0.198576D+00  0.703989D+00 -0.585051D+00
      3  -0.925577D+00 -0.133097D+01 -0.426591D+00  0.228546D+01  0.142661D+01
                86            87            88            89            90 
      1  -0.158150D+01 -0.405839D+01  0.308608D+01 -0.252370D+01 -0.112084D+02
      2  -0.753092D+00 -0.145119D+01 -0.227028D+01 -0.237808D+01 -0.428489D+01
      3  -0.103967D+01  0.458905D+00  0.534159D+01  0.110699D+01 -0.134838D+01
                91            92            93            94            95 
      1  -0.224563D+01  0.139927D+01  0.281104D+01  0.301373D+00 -0.880203D+00
      2  -0.307231D+00  0.131423D+00  0.181732D+01  0.108017D+00  0.116127D+00
      3  -0.132437D+02 -0.128282D+01  0.138694D+01  0.133155D+01 -0.280815D+01
                96            97            98            99           100 
      1  -0.132273D+01  0.927532D+00 -0.585544D+00 -0.123909D+01  0.574959D+01
      2  -0.692066D+00 -0.352763D+00 -0.760942D+00 -0.396565D+00 -0.585563D+01
      3  -0.977788D-01  0.216948D+01 -0.258381D+00 -0.589653D+00 -0.319249D+01
               101           102           103           104           105 
      1  -0.393135D+01 -0.237404D+00 -0.489474D+01 -0.832702D+01 -0.829967D+01
      2  -0.414461D+01  0.135693D+02 -0.433564D+01  0.126288D+01  0.178356D+01
      3   0.163869D+01 -0.206526D+01  0.644150D+01  0.510630D+01  0.298251D+01
               106           107           108           109           110 
      1   0.515162D+00 -0.195900D+01  0.303459D+01 -0.115853D+01  0.282314D+01
      2   0.652971D+01  0.161513D+01  0.152345D+01 -0.101686D+02  0.261822D+01
      3  -0.144245D+01  0.220047D+01 -0.184252D+01 -0.691287D+01  0.657661D+01
               111           112           113           114           115 
      1  -0.625105D+00  0.378934D+01  0.428339D+01 -0.166559D+01  0.253238D+00
      2   0.181523D+01  0.291263D+01 -0.542030D+01  0.454690D+01 -0.442913D+01
      3  -0.136533D+01  0.147506D+02  0.108181D+02  0.160506D+01 -0.187142D+01
               116           117           118           119           120 
      1   0.207611D+01 -0.329602D+01 -0.216765D+01 -0.290155D+01  0.845481D+00
      2   0.374415D+01  0.175513D+02  0.126181D+02  0.230686D+01 -0.614416D+01
      3   0.290421D+01 -0.394673D+01 -0.132698D+00 -0.818296D+00  0.321886D+00
               121           122           123           124           125 
      1  -0.128493D+01 -0.745031D+00  0.788454D+00  0.103644D+01  0.298088D+01
      2   0.285733D+01  0.205913D+01 -0.156168D+01 -0.796126D+01 -0.114695D+01
      3   0.118076D+01 -0.112634D+00 -0.901942D+00  0.206461D-01 -0.454756D-01
               126           127           128           129           130 
      1  -0.169826D+01  0.138854D+01  0.194356D+01  0.287046D+00  0.217562D+01
      2   0.667825D+01  0.281598D+00 -0.869831D+00  0.135956D+00 -0.232669D+01
      3   0.676236D-01 -0.759826D+00 -0.181396D+01 -0.457339D+00  0.104593D+01
               131           132           133           134           135 
      1   0.124486D+02  0.182741D+00  0.735285D+00  0.276444D+01  0.162738D+01
      2   0.629652D+00  0.269532D+01 -0.138397D+01  0.893363D+00  0.673949D+00
      3  -0.905024D+01 -0.250127D+01 -0.167758D+00 -0.159389D+01 -0.172138D+01
               136           137           138           139           140 
      1  -0.382821D+01  0.446922D+01 -0.111794D+01  0.318632D+01 -0.362456D+01
      2  -0.517915D+01  0.214216D+01  0.117143D+01  0.342453D+01 -0.117044D+01
      3   0.228004D+01 -0.445554D+01  0.151115D+01 -0.137563D+01  0.315163D+01
               141           142           143           144           145 
      1   0.116450D+01 -0.161429D+01  0.293422D+01 -0.197922D+01  0.507587D+00
      2  -0.150401D+01 -0.287210D+01 -0.129176D+00  0.438830D+00 -0.241060D+01
      3  -0.186813D+01  0.907323D+00 -0.178954D+01  0.176202D+01  0.896795D+00
               146           147           148           149           150 
      1   0.251025D+00  0.784932D-02 -0.212918D+00  0.660427D+00  0.275764D+00
      2  -0.415500D+00 -0.705249D+00 -0.804207D+00 -0.173129D+01 -0.272990D+01
      3  -0.815985D+00 -0.706244D-01 -0.240799D+00  0.291772D+00  0.215292D+01
               151           152           153           154           155 
      1  -0.399851D-01  0.412277D+01  0.256459D+01  0.176971D+01 -0.141408D+01
      2  -0.222128D+01 -0.189028D+01 -0.205318D+02  0.787562D+01 -0.304625D+01
      3   0.123944D+00  0.311868D+01  0.181222D+01  0.653286D+01 -0.784425D+01
               156           157           158           159           160 
      1   0.968976D+00 -0.154586D+01  0.101132D+01 -0.162536D+01  0.286032D+00
      2   0.553407D+01 -0.344638D+01  0.310167D+01 -0.436120D+01  0.294029D+01
      3   0.116795D+01 -0.502772D+01  0.574408D+01 -0.138712D+01  0.139840D+01
               161           162           163           164           165 
      1   0.193292D+00  0.871327D+00 -0.143175D+01 -0.176057D+01 -0.348887D+00
      2  -0.229438D+01  0.243540D+01  0.204207D+01  0.897839D+00  0.152936D+01
      3  -0.292999D+01  0.194659D+01 -0.299113D+01 -0.553793D+01  0.453866D+00
               166           167           168           169           170 
      1  -0.215661D+01 -0.590730D+01 -0.302899D+01 -0.665887D-01 -0.364933D-03
      2   0.127092D+01  0.229932D+01  0.377196D+01  0.434661D+00  0.154054D+01
      3  -0.434582D+01 -0.175531D+02 -0.905127D-01  0.224037D+00 -0.154854D+01
               171 
      1  -0.667558D+00
      2  -0.352909D+00
      3  -0.158191D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1  -0.511010D+02  0.120135D+01  0.105713D+01  0.133681D+02  0.895555D+01
      2   0.287527D+02  0.310832D+01 -0.362674D+01 -0.921281D+01 -0.117763D+02
      3   0.223482D+02 -0.430968D+01  0.256961D+01 -0.415529D+01  0.282079D+01
      4   0.102560D+02 -0.131501D+02 -0.131434D+00 -0.307976D+00  0.661357D+01
      5   0.265911D+01  0.444658D+00 -0.146497D+02 -0.107937D+01  0.509346D+00
      6  -0.139345D+00 -0.305743D+00  0.420218D+01 -0.279412D+00 -0.119536D-01
                 6             7             8             9            10 
      1  -0.250569D+01  0.948438D+01 -0.217633D+01 -0.666263D+01 -0.191136D+01
      2   0.846540D+00 -0.692566D+01  0.234883D+00 -0.345475D+01  0.563896D+01
      3   0.165915D+01 -0.255872D+01  0.194144D+01  0.101174D+02 -0.372761D+01
      4   0.721065D+00 -0.564431D+00  0.338804D+01  0.133853D+01 -0.236887D+01
      5   0.836241D+01  0.406400D+01  0.514508D-01  0.647776D+01 -0.165040D+01
      6  -0.482718D+01  0.774620D+00  0.221979D+01  0.133883D+01 -0.443744D+00
                11            12            13            14            15 
      1  -0.174291D+01 -0.944824D+00  0.655713D+01  0.762741D+00  0.166842D+01
      2   0.321965D+01 -0.131612D+00 -0.317736D+01 -0.632027D+01  0.502310D+01
      3  -0.147674D+01  0.107644D+01 -0.337977D+01  0.555753D+01 -0.669152D+01
      4   0.296253D-01 -0.175577D+00 -0.430736D+01  0.132280D+01 -0.125578D+01
      5  -0.180788D+01  0.752683D+00 -0.237874D+01 -0.172788D+00  0.363951D+01
      6  -0.148570D+01  0.208218D+01 -0.103525D+01  0.472234D+00 -0.280144D+01
                16            17            18            19            20 
      1  -0.647757D+01  0.633928D+00  0.137535D+02 -0.262896D+01 -0.278631D+01
      2   0.212517D+01 -0.370335D+01  0.143052D+02 -0.393278D+01 -0.154921D+01
      3   0.435241D+01  0.306943D+01 -0.280587D+02  0.656174D+01  0.433552D+01
      4  -0.162637D+01 -0.544021D+00 -0.273978D+01 -0.346892D+01  0.453295D+01
      5   0.343763D+00 -0.942123D+00 -0.132988D+01  0.130890D+02  0.161718D+01
      6  -0.287915D+01  0.824295D+00  0.664259D+01  0.541472D+00  0.224407D+01
                21            22            23            24            25 
      1   0.927116D+01 -0.788482D+01  0.101543D+02  0.168743D+01  0.135300D+02
      2  -0.423623D+01  0.451907D+01 -0.946189D+01 -0.523792D-01 -0.558766D+01
      3  -0.503494D+01  0.336575D+01 -0.692433D+00 -0.163505D+01 -0.794237D+01
      4   0.452054D+00  0.822693D+01  0.677358D+01  0.164216D+01  0.722974D+00
      5  -0.216786D+01  0.143355D+01  0.150536D+01 -0.473696D+01 -0.258144D+01
      6  -0.235922D+01  0.145163D+01 -0.253610D+01  0.375492D+01 -0.251381D+01
                26            27            28            29            30 
      1   0.643045D+00 -0.496617D+01 -0.150051D+01 -0.796985D+01 -0.306719D+01
      2   0.504670D+00  0.491540D+01  0.125448D+01  0.126799D+02 -0.108803D+01
      3  -0.114771D+01  0.507699D-01  0.246032D+00 -0.471007D+01  0.415521D+01
      4   0.132788D+01 -0.510691D+01 -0.377831D+01 -0.137579D+02  0.243682D+01
      5  -0.455495D+01 -0.124453D+02 -0.411842D+01  0.111677D+01 -0.661866D+01
      6   0.292632D+01 -0.155810D+01  0.108884D+01 -0.101558D+01  0.943121D+01
                31            32            33            34            35 
      1  -0.464607D+01 -0.226159D+01  0.231199D+00 -0.249973D+01  0.112711D+01
      2   0.775544D+01  0.267840D+01  0.643091D+01 -0.211458D+01  0.756308D+01
      3  -0.310937D+01 -0.416813D+00 -0.666211D+01  0.461431D+01 -0.869019D+01
      4  -0.681629D+01  0.549241D+01 -0.282847D+01  0.230246D+01 -0.249346D+01
      5   0.493490D+00 -0.158046D+01  0.411830D+01 -0.439373D+01  0.792177D+01
      6  -0.291974D+01  0.804550D+01 -0.119436D+02  0.897017D+01 -0.172235D+02
                36            37            38            39            40 
      1   0.118177D+02  0.659052D+01  0.346894D+01  0.918725D+00 -0.280054D+01
      2  -0.978355D+01  0.512480D+00 -0.137292D+01  0.690772D+00  0.374683D+01
      3  -0.203410D+01 -0.710300D+01 -0.209602D+01 -0.160950D+01 -0.946294D+00
      4   0.108488D+02  0.104761D+02  0.181555D+02 -0.928778D+00  0.111056D+02
      5   0.724039D+01  0.139525D+01  0.411729D+00  0.894406D+01  0.632473D+00
      6  -0.125530D+02  0.399901D+00 -0.122063D+01 -0.107341D+01  0.523064D+00
                41            42            43            44            45 
      1  -0.161618D+02  0.129394D+01 -0.519063D+00  0.679368D+00 -0.481188D+01
      2   0.264078D+02 -0.857480D+00  0.608010D+00 -0.353551D+00  0.307987D+01
      3  -0.102460D+02 -0.436459D+00 -0.889464D-01 -0.325816D+00  0.173201D+01
      4   0.904328D+01 -0.811280D+00 -0.126853D+01 -0.148931D+01  0.532119D+01
      5   0.973299D+00 -0.228016D+01  0.328891D+01  0.378742D+01 -0.165872D+01
      6  -0.385823D+00  0.103056D+02  0.158735D+01  0.902428D+01 -0.201331D+01
                46            47            48            49            50 
      1   0.986370D+02 -0.971979D+01 -0.354961D+01 -0.113939D+02  0.803011D+01
      2  -0.562525D+02  0.533635D+01  0.297724D+01  0.672403D+01 -0.141340D+00
      3  -0.423844D+02  0.438343D+01  0.572371D+00  0.466983D+01 -0.788877D+01
      4  -0.783787D+01  0.234167D+02  0.657767D+00  0.206719D+02 -0.829071D+01
      5  -0.242067D+01  0.330907D+00  0.244614D+02  0.106524D+01 -0.114168D+01
      6   0.304404D+00  0.539529D+00 -0.238498D+01 -0.676169D+00 -0.338866D+00
                51            52            53            54            55 
      1   0.958100D+00 -0.899840D+01  0.138161D+01  0.125884D+02 -0.110386D+01
      2  -0.471776D+00  0.634916D+01 -0.185510D+00 -0.114995D+02 -0.104961D+01
      3  -0.486324D+00  0.264924D+01 -0.119610D+01 -0.108890D+01  0.215347D+01
      4  -0.215839D+01  0.130638D+01 -0.340713D+01 -0.142700D+01  0.154293D+02
      5  -0.489343D+01  0.235888D+02 -0.369730D+01 -0.745156D+01  0.629722D+00
      6   0.509710D+01 -0.318057D+00  0.445475D+01  0.465358D-02 -0.167058D+01
                56            57            58            59            60 
      1  -0.331897D+01  0.700202D+00 -0.248902D+01 -0.236298D+02 -0.137346D+01
      2   0.755704D+01  0.831642D+00  0.187878D+01  0.373203D+02 -0.371005D+01
      3  -0.423807D+01 -0.153184D+01  0.610237D+00 -0.136906D+02  0.508351D+01
      4  -0.426324D+01 -0.165484D+01  0.502430D+01 -0.338081D+01  0.131759D+01
      5  -0.104930D+01  0.281757D+01  0.575375D+00  0.263745D+00 -0.244335D+01
      6   0.597953D+00  0.176939D+01  0.133847D+01 -0.241860D+01  0.103548D+02
                61            62            63            64            65 
      1   0.319100D+00 -0.766664D+00 -0.677821D+01 -0.487094D+00  0.868203D+00
      2   0.433727D+00  0.321899D+01  0.116872D+01 -0.387820D+01 -0.400774D+00
      3  -0.752827D+00 -0.245232D+01  0.560949D+01  0.436530D+01 -0.467429D+00
      4  -0.132278D+01  0.141022D+01  0.512003D+00  0.111428D+01  0.187803D+01
      5   0.279659D+01 -0.103332D+01  0.257261D+00  0.352191D+00 -0.257286D+00
      6   0.102702D+01  0.868048D+01  0.194135D+00 -0.137611D+01  0.160601D+00
                66            67            68            69            70 
      1   0.626461D+00 -0.842762D-01 -0.368993D+01  0.812197D+00  0.176753D+01
      2   0.107301D+00  0.495218D+00  0.502588D+00 -0.317321D+01  0.319305D+00
      3  -0.733762D+00 -0.410942D+00  0.318734D+01  0.236101D+01 -0.208683D+01
      4  -0.147417D+01  0.175906D+01 -0.228495D-01  0.550710D+00 -0.145219D+01
      5   0.626769D+01  0.388958D+00  0.281488D+00  0.806049D-01  0.569640D+01
      6   0.798770D-01  0.153443D+00 -0.178313D+01  0.624611D+01  0.721596D+00
                71            72            73            74            75 
      1   0.321591D+01 -0.204637D+02  0.776802D+00  0.293345D+01 -0.361211D+00
      2  -0.281789D+01 -0.192770D+02  0.428720D+01 -0.908320D+01  0.186237D+01
      3  -0.398015D+00  0.397407D+02 -0.506400D+01  0.614974D+01 -0.150116D+01
      4   0.150563D+01  0.156979D+01 -0.921162D+01  0.127317D+02 -0.548592D+01
      5   0.186598D+00  0.371502D+01  0.333667D+01 -0.299065D+01  0.390160D+01
      6   0.615109D+01 -0.110451D+02 -0.559249D+01  0.429711D+01 -0.484189D+01
                76            77            78            79            80 
      1   0.358289D+01 -0.142166D+02  0.486808D+01 -0.326360D+00  0.856619D+01
      2  -0.786923D+01  0.267476D+02 -0.871671D+01  0.220874D+01 -0.146289D+02
      3   0.428633D+01 -0.125310D+02  0.384863D+01 -0.188238D+01  0.606272D+01
      4   0.961312D+01 -0.137686D+02  0.477399D+01 -0.735923D+01  0.827902D+01
      5  -0.229211D+01  0.352447D+01 -0.345560D+01  0.426048D+01 -0.483261D+01
      6   0.327230D+01 -0.118216D+02  0.100463D+02 -0.566787D+01  0.138335D+02
                81            82            83            84            85 
      1  -0.748848D+01 -0.666077D+00  0.121467D+01  0.170671D+00  0.222053D+01
      2   0.702582D+01  0.147676D+00 -0.252029D+01  0.320614D+00 -0.332040D+01
      3   0.462655D+00  0.518401D+00  0.130562D+01 -0.491285D+00  0.109987D+01
      4  -0.673141D+01 -0.337853D+01  0.647030D+01  0.493451D+01  0.454160D+01
      5   0.431696D+01 -0.310767D+01  0.279028D+01  0.612955D+01  0.150257D+01
      6  -0.103863D+02  0.544862D+01 -0.229614D+01 -0.422911D+01 -0.178614D+01
                86            87            88            89            90 
      1  -0.887988D+01 -0.656253D+01  0.120365D+01 -0.112591D+02 -0.162809D+02
      2   0.103419D+02  0.584721D+01  0.108061D+01  0.880065D+01  0.295405D+01
      3  -0.146201D+01  0.715317D+00 -0.228425D+01  0.245844D+01  0.133268D+02
      4  -0.537998D+01 -0.244455D+01  0.634947D+01 -0.556641D+01 -0.721319D+01
      5  -0.279465D+01 -0.289435D+01  0.725864D+01 -0.581919D+01 -0.100505D+02
      6   0.999391D+01  0.118480D+02 -0.619764D+01  0.184356D+02  0.258997D+02
                91            92            93            94            95 
      1   0.670318D+01  0.286964D+01 -0.835762D+00 -0.663461D+00 -0.819827D+00
      2   0.274886D+01 -0.109718D+02 -0.783544D+00 -0.326937D+01  0.610520D+01
      3  -0.945204D+01  0.810221D+01  0.161931D+01  0.393283D+01 -0.528537D+01
      4  -0.212293D+02  0.164109D+02  0.238328D+01  0.790374D+01 -0.691641D+01
      5  -0.647740D+00  0.563800D+00  0.219734D+01  0.135059D+00 -0.491032D+00
      6   0.206094D+01 -0.456412D+00 -0.400579D+01 -0.632622D+00  0.432292D+00
                96            97            98            99           100 
      1   0.612308D-01 -0.358245D+00 -0.110011D+01 -0.617844D+00  0.481128D+01
      2   0.334458D+00 -0.703577D+00  0.199101D+01  0.316686D+00  0.820875D+01
      3  -0.395688D+00  0.106182D+01 -0.890899D+00  0.301158D+00 -0.130200D+02
      4  -0.859363D+00  0.314418D+01 -0.228890D+01 -0.309895D+01  0.817506D+01
      5  -0.933962D+00  0.308764D+01 -0.204241D+01 -0.839824D+00 -0.967146D+01
      6   0.219657D+01 -0.274849D+01  0.356345D+01  0.184445D+01  0.893245D+01
               101           102           103           104           105 
      1   0.858215D+01 -0.141369D+02  0.108729D+02 -0.122362D+01  0.144638D+01
      2  -0.603228D+01  0.289780D+01 -0.885996D+01 -0.234907D+00 -0.763197D+01
      3  -0.254987D+01  0.112391D+02 -0.201294D+01  0.145852D+01  0.618560D+01
      4  -0.537605D+01  0.296798D+01 -0.796924D+01 -0.109612D+02 -0.745340D+01
      5   0.919207D+01 -0.116231D+02  0.997002D+01 -0.118775D+02  0.577107D+01
      6  -0.705117D+01  0.176791D+01 -0.938424D+01 -0.125383D+02 -0.708335D+01
               106           107           108           109           110 
      1  -0.129522D+02 -0.254194D-01 -0.386889D+01 -0.998468D+01  0.156515D+02
      2   0.220651D+01 -0.611717D+01 -0.671501D+01  0.171807D+00 -0.897890D+01
      3   0.107457D+02  0.614259D+01  0.105839D+02  0.981287D+01 -0.667260D+01
      4   0.209842D+01 -0.438954D+01  0.531687D+01  0.153680D+02 -0.151099D+02
      5  -0.986334D+01  0.503563D+01  0.125732D+02 -0.167671D+02 -0.643438D+00
      6   0.215817D+01 -0.492742D+01  0.709106D+01 -0.377628D+01  0.282332D+01
               111           112           113           114           115 
      1  -0.146748D+02  0.202302D+02 -0.146451D+02  0.423363D+01 -0.193816D+02
      2   0.891688D+01 -0.140702D+02  0.240433D+00  0.455700D+00  0.825056D+01
      3   0.575790D+01 -0.615996D+01  0.144047D+02 -0.468933D+01  0.111310D+02
      4   0.131523D+01 -0.214168D+02 -0.216604D+02 -0.375096D+01  0.237949D+01
      5   0.823118D+01 -0.588002D+00 -0.231644D+01  0.672401D+01  0.644876D+01
      6   0.395730D+00  0.433552D+01  0.484841D+01  0.164819D+01  0.822250D+00
               116           117           118           119           120 
      1   0.502411D+01  0.145118D+02 -0.726579D+01 -0.219319D+01  0.129493D+02
      2  -0.109462D+01  0.639946D+01 -0.285890D+01  0.493803D+00  0.533966D+01
      3  -0.392949D+01 -0.209113D+02  0.101247D+02  0.169939D+01 -0.182889D+02
      4  -0.599969D+01  0.759824D+01 -0.121263D+01  0.957795D+00  0.244879D+00
      5   0.645028D+01  0.224190D+02 -0.107489D+02 -0.263874D+01  0.614200D+01
      6   0.170958D+01 -0.229697D+01 -0.285501D+01 -0.410082D+01  0.138596D+01
               121           122           123           124           125 
      1  -0.306816D+01 -0.313279D+01  0.311328D+01  0.887415D+01  0.179088D+01
      2   0.118500D+01  0.529272D+00  0.198997D+01  0.277904D+01  0.143953D+01
      3   0.188316D+01  0.260352D+01 -0.510325D+01 -0.116532D+02 -0.323042D+01
      4   0.195616D+01  0.107274D+01  0.864490D+00  0.459709D+00  0.555340D+00
      5  -0.300818D+01 -0.302409D+00 -0.491635D+00  0.769466D+01  0.284780D+00
      6  -0.235941D+01 -0.118325D+01  0.552280D+01  0.127470D+01  0.474242D+01
               126           127           128           129           130 
      1  -0.135306D+02  0.136036D+01  0.131624D+01  0.178418D+01  0.226926D+01
      2  -0.724091D+01 -0.724032D+00  0.588045D+00 -0.974910D+00 -0.153847D+00
      3   0.207715D+02 -0.636330D+00 -0.190428D+01 -0.809273D+00 -0.211542D+01
      4  -0.951031D+00  0.384790D+01  0.736996D+01  0.170012D+01  0.935453D+01
      5  -0.483630D+01  0.424942D+01  0.333759D+01  0.494548D+01  0.638390D+01
      6  -0.250714D+01  0.240979D+01  0.439303D+01  0.167766D+01  0.639376D+01
               131           132           133           134           135 
      1  -0.857540D+01 -0.631653D+01  0.685505D+00 -0.393369D+01 -0.370924D+01
      2   0.128671D+02 -0.588818D+00 -0.816262D+00  0.127889D+00  0.378401D+00
      3  -0.429167D+01  0.690535D+01  0.130757D+00  0.380580D+01  0.333084D+01
      4   0.186613D+02  0.697961D+01  0.589520D+00  0.346029D+01  0.288197D+01
      5   0.925114D+01  0.797149D+01  0.374279D+01  0.341120D+01  0.219778D+01
      6   0.234323D+02  0.127096D+02  0.142433D+01  0.913163D+01  0.549500D+01
               136           137           138           139           140 
      1   0.180963D+02 -0.512400D+01  0.494533D+01 -0.760408D+01  0.192111D+01
      2  -0.160798D+02  0.387942D+01 -0.106580D+02  0.615053D+01 -0.115144D+01
      3  -0.201643D+01  0.124458D+01  0.571265D+01  0.145356D+01 -0.769675D+00
      4  -0.791193D+01  0.807482D+01 -0.372839D+01  0.840573D+01 -0.719051D+01
      5   0.238152D+02 -0.825205D+01  0.189902D+02 -0.120330D+02  0.894321D+01
      6  -0.701441D+01  0.743058D+01 -0.449260D+01  0.733309D+01 -0.684330D+01
               141           142           143           144           145 
      1   0.402855D+00  0.364749D+01  0.357071D+00  0.347760D+00 -0.302226D+00
      2   0.587640D+01 -0.746332D+01  0.337555D+01 -0.865834D+01 -0.180273D+01
      3  -0.627926D+01  0.381583D+01 -0.373262D+01  0.831058D+01  0.210495D+01
      4   0.530855D+01 -0.248908D+01  0.323235D+01 -0.402469D+01 -0.194115D+01
      5  -0.104826D+02  0.139599D+02 -0.580603D+01  0.128111D+02 -0.151225D+01
      6   0.718348D+01 -0.372798D+01  0.508034D+01 -0.550768D+01  0.647802D+00
               146           147           148           149           150 
      1  -0.229655D+01 -0.446343D+01 -0.380734D+01 -0.716330D+00 -0.192817D+01
      2   0.129667D+01  0.127026D+01  0.265091D+01 -0.512826D+00 -0.165801D+01
      3   0.999876D+00  0.319317D+01  0.115643D+01  0.122916D+01  0.358617D+01
      4   0.164930D+01 -0.150293D+00  0.377346D+01  0.160864D+00 -0.407129D+01
      5   0.556049D+00  0.371671D+01  0.191115D+01 -0.375122D+01 -0.481664D+01
      6   0.526983D+00  0.696662D-01 -0.930316D+00  0.134962D+01  0.570544D+01
               151           152           153           154           155 
      1  -0.671966D+01 -0.167716D+01 -0.146388D+02  0.494541D+02 -0.147533D+02
      2   0.657397D+01 -0.852166D+00 -0.181767D+02 -0.230498D+02  0.603122D+01
      3   0.145688D+00  0.252933D+01  0.328155D+02 -0.264043D+02  0.872207D+01
      4  -0.546528D+00 -0.536179D+01 -0.341901D+01 -0.160053D+02  0.144652D+02
      5   0.120606D+02 -0.266610D+01 -0.370375D+02  0.165951D-02 -0.284938D+00
      6   0.179115D+00  0.619158D+01  0.433971D+00  0.251341D+01 -0.240807D+01
               156           157           158           159           160 
      1   0.596680D+01 -0.235026D+02  0.114935D+02 -0.213368D+01  0.151649D+02
      2  -0.202241D+01  0.101545D+02 -0.149777D+01 -0.331688D+00 -0.675320D+01
      3  -0.394439D+01  0.133481D+02 -0.999569D+01  0.246537D+01 -0.841168D+01
      4  -0.205319D+01  0.174459D+02 -0.120524D+02  0.259159D+01 -0.415171D+01
      5   0.732693D+01  0.914988D+00  0.100033D+01 -0.648269D+01  0.662130D+01
      6  -0.310877D+00 -0.237332D+01  0.102612D+01  0.126144D+01 -0.571314D+00
               161           162           163           164           165 
      1  -0.335515D+01  0.415825D+01  0.114065D+02  0.616342D+01  0.131857D+01
      2   0.677599D+00 -0.376439D+01 -0.253674D+01 -0.463377D+00 -0.530466D+00
      3   0.267755D+01 -0.393854D+00 -0.886977D+01 -0.570005D+01 -0.788108D+00
      4   0.536377D+01 -0.424016D+01  0.945136D+01  0.144040D+02 -0.508962D+00
      5  -0.395271D+01  0.328692D+01 -0.627548D+00 -0.163565D+01  0.206794D+01
      6   0.674099D+00 -0.351742D+00 -0.147966D+01 -0.267291D+01  0.836117D+00
               166           167           168           169           170 
      1   0.116608D+02  0.404223D+01 -0.490743D+00  0.471871D+01  0.340328D+00
      2  -0.962341D+00  0.125424D+02  0.145591D+01 -0.140794D+01  0.128527D+01
      3  -0.106985D+02 -0.165846D+02 -0.965164D+00 -0.331077D+01 -0.162560D+01
      4   0.216989D+02  0.362568D+02 -0.860194D+00  0.142824D+01  0.301772D+01
      5  -0.402735D+01 -0.182422D+01  0.724396D+01  0.258860D+01  0.399116D+01
      6  -0.416857D+01 -0.893848D+01  0.460822D+01  0.145851D+01  0.339738D+01
               171 
      1  -0.124872D+01
      2   0.137810D+00
      3   0.111091D+01
      4   0.356476D+01
      5  -0.138973D+01
      6   0.761331D-01
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 18:08:18 2021, MaxMem= 16106127360 cpu:            6968.8 elap:             436.7
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.32638 -19.28390 -19.26980 -10.44279 -10.37608
 Alpha  occ. eigenvalues --  -10.37574 -10.33924 -10.30792 -10.30087  -1.21944
 Alpha  occ. eigenvalues --   -1.14496  -1.13038  -0.94087  -0.83332  -0.81101
 Alpha  occ. eigenvalues --   -0.80093  -0.69056  -0.67200  -0.63349  -0.61652
 Alpha  occ. eigenvalues --   -0.57969  -0.56997  -0.55162  -0.53102  -0.52611
 Alpha  occ. eigenvalues --   -0.51065  -0.48696  -0.48347  -0.46857  -0.45045
 Alpha  occ. eigenvalues --   -0.44132  -0.43155  -0.40141  -0.38382  -0.37217
 Alpha virt. eigenvalues --    0.05837   0.07477   0.09528   0.09956   0.10836
 Alpha virt. eigenvalues --    0.12590   0.13454   0.13974   0.14987   0.15535
 Alpha virt. eigenvalues --    0.16965   0.17213   0.18277   0.19221   0.19678
 Alpha virt. eigenvalues --    0.19957   0.20703   0.21366   0.21731   0.22872
 Alpha virt. eigenvalues --    0.23602   0.25194   0.25416   0.25776   0.26573
 Alpha virt. eigenvalues --    0.27177   0.28093   0.29532   0.29828   0.30515
 Alpha virt. eigenvalues --    0.32094   0.32572   0.33256   0.34018   0.35019
 Alpha virt. eigenvalues --    0.35181   0.36287   0.37214   0.38267   0.38621
 Alpha virt. eigenvalues --    0.38950   0.39311   0.39839   0.40495   0.41103
 Alpha virt. eigenvalues --    0.41449   0.42026   0.42551   0.43206   0.43468
 Alpha virt. eigenvalues --    0.43966   0.44385   0.45158   0.45637   0.47058
 Alpha virt. eigenvalues --    0.47748   0.48402   0.49004   0.50154   0.50191
 Alpha virt. eigenvalues --    0.50809   0.51707   0.52716   0.53066   0.54041
 Alpha virt. eigenvalues --    0.54553   0.55389   0.55583   0.56510   0.57065
 Alpha virt. eigenvalues --    0.57609   0.57939   0.58776   0.59403   0.59813
 Alpha virt. eigenvalues --    0.60634   0.61061   0.62088   0.62411   0.63340
 Alpha virt. eigenvalues --    0.64033   0.64660   0.65332   0.66627   0.67339
 Alpha virt. eigenvalues --    0.67981   0.68766   0.69581   0.70547   0.70995
 Alpha virt. eigenvalues --    0.72069   0.72728   0.73874   0.74208   0.75749
 Alpha virt. eigenvalues --    0.76908   0.78193   0.78416   0.80666   0.80923
 Alpha virt. eigenvalues --    0.82065   0.83677   0.84728   0.86544   0.87487
 Alpha virt. eigenvalues --    0.88714   0.90037   0.91836   0.92258   0.93263
 Alpha virt. eigenvalues --    0.94688   0.95830   0.97841   0.98630   0.99553
 Alpha virt. eigenvalues --    1.01129   1.03088   1.07124   1.08087   1.08655
 Alpha virt. eigenvalues --    1.09167   1.10242   1.11900   1.12818   1.14617
 Alpha virt. eigenvalues --    1.15856   1.16465   1.18578   1.21823   1.24088
 Alpha virt. eigenvalues --    1.26133   1.27715   1.29951   1.30939   1.32894
 Alpha virt. eigenvalues --    1.33133   1.35177   1.41367   1.43223   1.45061
 Alpha virt. eigenvalues --    1.45250   1.46510   1.48716   1.49801   1.50448
 Alpha virt. eigenvalues --    1.55205   1.56352   1.61680   1.64841   1.65521
 Alpha virt. eigenvalues --    1.67747   1.70001   1.71796   1.74381   1.75838
 Alpha virt. eigenvalues --    1.79853   1.81358   1.83305   1.84027   1.85574
 Alpha virt. eigenvalues --    1.87548   1.89038   1.91508   1.92677   1.94119
 Alpha virt. eigenvalues --    1.94533   1.96127   1.97458   2.00162   2.00954
 Alpha virt. eigenvalues --    2.03351   2.05543   2.05612   2.09619   2.10712
 Alpha virt. eigenvalues --    2.11145   2.11928   2.12454   2.15290   2.16826
 Alpha virt. eigenvalues --    2.19488   2.22970   2.23880   2.24782   2.27199
 Alpha virt. eigenvalues --    2.28155   2.31782   2.33101   2.33907   2.35708
 Alpha virt. eigenvalues --    2.38333   2.41287   2.43144   2.45808   2.48868
 Alpha virt. eigenvalues --    2.49896   2.50644   2.51811   2.55478   2.57193
 Alpha virt. eigenvalues --    2.59941   2.63225   2.66854   2.67473   2.71386
 Alpha virt. eigenvalues --    2.74003   2.76952   2.78967   2.83674   2.92976
 Alpha virt. eigenvalues --    2.95522   3.00039   3.03230   3.04862   3.07392
 Alpha virt. eigenvalues --    3.11451   3.11769   3.16297   3.16938   3.18784
 Alpha virt. eigenvalues --    3.20552   3.21569   3.23160   3.24022   3.26629
 Alpha virt. eigenvalues --    3.29113   3.35232   3.37891   3.46042   3.56012
 Alpha virt. eigenvalues --    3.67415   3.83323   3.92800   4.06011
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.639436  -0.104927  -0.335988   0.021729  -0.147776   0.173325
     2  C   -0.104927   5.615081  -0.363200  -0.094616   0.049857   0.036741
     3  C   -0.335988  -0.363200  12.979657  -0.346111  -0.024854   0.033156
     4  C    0.021729  -0.094616  -0.346111   4.611958   0.031389  -0.021094
     5  O   -0.147776   0.049857  -0.024854   0.031389   8.832646   0.019566
     6  O    0.173325   0.036741   0.033156  -0.021094   0.019566   8.316103
     7  O    0.001340  -0.015255  -0.211123  -0.001193  -0.010259  -0.059382
     8  H   -0.084653   0.154995   0.036655   0.017101   0.008389   0.022014
     9  H    0.046544   0.038694  -0.263072   0.178500  -0.056783  -0.002921
    10  H   -0.011715  -0.008227   0.058167   0.253532  -0.034165  -0.004953
    11  H   -0.051683   0.099762  -0.008978   0.003820   0.006172   0.035544
    12  C   -0.104219   0.010802  -0.139315  -0.004204   0.025530   0.018412
    13  C    0.070736  -0.026347  -1.179875  -0.003294   0.001523  -0.005714
    14  H    0.012409  -0.034935   0.172167  -0.030854   0.006210   0.002151
    15  H    0.028499   0.048456   0.017352   0.019156  -0.005059  -0.003156
    16  H    0.018836  -0.000428   0.060185   0.030281  -0.004888  -0.002867
    17  H    0.029272  -0.056981  -0.270006   0.010197  -0.004062  -0.002092
    18  H   -0.009894   0.015337   0.315733  -0.005919   0.003115   0.000668
    19  H   -0.001511   0.010317   0.159998   0.001318  -0.000061   0.000715
               7          8          9         10         11         12
     1  C    0.001340  -0.084653   0.046544  -0.011715  -0.051683  -0.104219
     2  C   -0.015255   0.154995   0.038694  -0.008227   0.099762   0.010802
     3  C   -0.211123   0.036655  -0.263072   0.058167  -0.008978  -0.139315
     4  C   -0.001193   0.017101   0.178500   0.253532   0.003820  -0.004204
     5  O   -0.010259   0.008389  -0.056783  -0.034165   0.006172   0.025530
     6  O   -0.059382   0.022014  -0.002921  -0.004953   0.035544   0.018412
     7  O    8.503851  -0.067776   0.000459  -0.001318   0.177396   0.000856
     8  H   -0.067776   0.878317   0.003325  -0.019104  -0.018736   0.024516
     9  H    0.000459   0.003325   1.317941  -0.255503  -0.000126  -0.043914
    10  H   -0.001318  -0.019104  -0.255503   1.108803   0.000967   0.021617
    11  H    0.177396  -0.018736  -0.000126   0.000967   0.507676  -0.009732
    12  C    0.000856   0.024516  -0.043914   0.021617  -0.009732   4.576914
    13  C    0.057100  -0.023618   0.098901  -0.038660   0.000361  -0.073575
    14  H   -0.006492  -0.000218  -0.020288   0.000896  -0.000451   0.264681
    15  H    0.009125  -0.003619   0.003698  -0.001787   0.010001   0.038546
    16  H    0.010902  -0.000205   0.026916  -0.002900  -0.000210   0.028649
    17  H    0.020884  -0.000960   0.009062   0.003381   0.000120   0.006947
    18  H   -0.001607  -0.000960  -0.007872  -0.002975  -0.000107   0.019945
    19  H    0.009459   0.002274   0.002488  -0.002410  -0.002226   0.006985
              13         14         15         16         17         18
     1  C    0.070736   0.012409   0.028499   0.018836   0.029272  -0.009894
     2  C   -0.026347  -0.034935   0.048456  -0.000428  -0.056981   0.015337
     3  C   -1.179875   0.172167   0.017352   0.060185  -0.270006   0.315733
     4  C   -0.003294  -0.030854   0.019156   0.030281   0.010197  -0.005919
     5  O    0.001523   0.006210  -0.005059  -0.004888  -0.004062   0.003115
     6  O   -0.005714   0.002151  -0.003156  -0.002867  -0.002092   0.000668
     7  O    0.057100  -0.006492   0.009125   0.010902   0.020884  -0.001607
     8  H   -0.023618  -0.000218  -0.003619  -0.000205  -0.000960  -0.000960
     9  H    0.098901  -0.020288   0.003698   0.026916   0.009062  -0.007872
    10  H   -0.038660   0.000896  -0.001787  -0.002900   0.003381  -0.002975
    11  H    0.000361  -0.000451   0.010001  -0.000210   0.000120  -0.000107
    12  C   -0.073575   0.264681   0.038546   0.028649   0.006947   0.019945
    13  C    5.265241   0.007706   0.038768   0.019717   0.519077  -0.013852
    14  H    0.007706   0.589183  -0.035395  -0.033407   0.000126  -0.002788
    15  H    0.038768  -0.035395   0.729532  -0.050426   0.003906  -0.014851
    16  H    0.019717  -0.033407  -0.050426   0.751384   0.004857   0.015722
    17  H    0.519077   0.000126   0.003906   0.004857   0.737234  -0.059508
    18  H   -0.013852  -0.002788  -0.014851   0.015722  -0.059508   0.676320
    19  H    0.017553  -0.002067   0.021211  -0.013438  -0.053883  -0.011682
              19
     1  C   -0.001511
     2  C    0.010317
     3  C    0.159998
     4  C    0.001318
     5  O   -0.000061
     6  O    0.000715
     7  O    0.009459
     8  H    0.002274
     9  H    0.002488
    10  H   -0.002410
    11  H   -0.002226
    12  C    0.006985
    13  C    0.017553
    14  H   -0.002067
    15  H    0.021211
    16  H   -0.013438
    17  H   -0.053883
    18  H   -0.011682
    19  H    0.626301
 Mulliken charges:
               1
     1  C    0.810243
     2  C    0.624874
     3  C   -4.690547
     4  C    1.328304
     5  O   -0.696491
     6  O   -0.556215
     7  O   -0.416969
     8  H    0.072263
     9  H   -0.076049
    10  H   -0.063645
    11  H    0.250429
    12  C    1.330559
    13  C    1.268253
    14  H    0.111365
    15  H    0.146043
    16  H    0.141319
    17  H    0.102430
    18  H    0.085174
    19  H    0.228659
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.810243
     2  C    0.697137
     3  C   -4.690547
     4  C    1.188610
     5  O   -0.696491
     6  O   -0.556215
     7  O   -0.166539
    12  C    1.729288
    13  C    1.684516
 Electronic spatial extent (au):  <R**2>=           1086.9950
 Charge=             -0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              3.6574    Y=             -0.9016    Z=             -0.7835  Tot=              3.8475
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -60.8362   YY=            -56.3333   ZZ=            -51.9723
   XY=             -4.5659   XZ=              0.8799   YZ=              0.7796
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -4.4556   YY=              0.0473   ZZ=              4.4083
   XY=             -4.5659   XZ=              0.8799   YZ=              0.7796
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             16.9490  YYY=             -3.5128  ZZZ=             -2.9623  XYY=             -3.1314
  XXY=              6.3734  XXZ=             -1.0106  XZZ=             -4.1435  YZZ=             -0.6839
  YYZ=              1.7659  XYZ=             -1.2782
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -804.4550 YYYY=           -423.8376 ZZZZ=           -233.6807 XXXY=             -9.6675
 XXXZ=              6.7876 YYYX=            -25.4550 YYYZ=              5.4979 ZZZX=             -1.9349
 ZZZY=              0.0050 XXYY=           -178.8004 XXZZ=           -161.3394 YYZZ=           -108.1982
 XXYZ=             -0.1588 YYXZ=              0.0037 ZZXY=             -1.2685
 N-N= 4.972776228845D+02 E-N=-2.067129269050D+03  KE= 4.552206497684D+02
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Sat Jul 24 18:08:18 2021, MaxMem= 16106127360 cpu:               3.5 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l716.exe)
 Electric field and nuclear coordinate derivatives read from checkpoint file.
 Rotating derivatives to standard orientation.
 Dipole        = 1.35843125D+00-3.17516348D-01-2.85117247D-01
 Polarizability= 8.74530308D+01-4.41639386D+00 7.59242529D+01
                -1.64995895D+00 1.02113101D+00 6.90442118D+01
 Translational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 2     -0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 3      0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 4      0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 5     -0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 6     -0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 Translational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000        0.8706    0.8720       -2.1135   -2.1132
 2     -0.8706   -0.8720       -0.4002   -0.4005       -5.8891   -5.8868
 3      2.1135    2.1132        9.4163    9.4152        0.4005    0.4005
 4      0.4002    0.4005        0.0000    0.0000        2.1147    2.1132
 5     -3.5273   -3.5283       -2.1147   -2.1132        0.8712    0.8720
 6     -0.4005   -0.4005       -0.8712   -0.8720       -0.0000    0.0000
 Translational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000       -2.6159   -2.6159       -6.3397   -6.3397
 2      1.2016    1.2016       -0.0000    0.0000       -6.3397   -6.3397
 3      1.2016    1.2016       -2.6159   -2.6159        0.0000    0.0000
 4     -2.6159   -2.6159       -1.2016   -1.2016      -17.6605  -17.6605
 5      6.3397    6.3397       28.2455   28.2455        1.2016    1.2016
 6    -10.5850  -10.5850       -6.3397   -6.3397        2.6159    2.6159
 Rotational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0108    0.0000       -3.5449   -3.4878        8.5879    8.4529
 2      3.8057    3.4878        1.4586    1.6022       23.6723   23.5474
 3     -8.5210   -8.4529      -37.7052  -37.6607       -1.6869   -1.6022
 4     -1.6582   -1.6022       -0.0700    0.0000       -8.4515   -8.4529
 5     14.1443   14.1133        8.4713    8.4529       -3.5730   -3.4878
 6      1.6572    1.6022        3.5011    3.4878        0.0403    0.0000
 Rotational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0099    0.0000      -14.0929  -14.2943       -2.1510   -2.0888
 2     14.5287   14.2943       15.4344   15.4580       -3.3911   -3.3031
 3      2.0860    2.0888        1.2351    1.3355      -15.2976  -15.4580
 4    -15.6264  -15.4580        0.0612    0.0000        1.9855    2.0888
 5      1.7359    1.9676       -1.8829   -2.0888      -14.7943  -14.2943
 6     15.4280   15.4580       14.2773   14.2943        0.1324    0.0000
 Rotational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -6.2165   -6.0176       -6.0787   -6.1017        2.9911    2.8770
 2    -29.6589  -29.4919      -20.2383  -20.2668        2.7566    2.8770
 3    -29.7474  -29.4919       -6.1637   -6.1017        5.6699    5.6346
 4     14.1049   14.1650       23.5484   23.4743       -1.9033   -1.6965
 5      2.9641    2.7576       -1.9317   -1.6703      -23.4767  -23.4743
 6      3.1610    3.3669       -2.5752   -2.7576      -14.6752  -14.1650
 Full mass-weighted force constant matrix:
 Low frequencies ---   -6.9763   -3.8367   -0.0006    0.0003    0.0006    5.5109
 Low frequencies ---   97.0353  188.6123  212.9301
 Diagonal vibrational polarizability:
        8.3247677      22.6362795      21.5526576
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 Raman invariants Alpha2 = alpha**2, Beta2 = beta(alpha)**2 (A**4/AMU)
 ROA invariants AlphaG = alphaG', Gamma2 = beta(G')**2, Delta2 = beta(A)**2, (10**4 A**5/AMU)
 Far-From-Resonance Raman intensities (K), ROA intensites (10**4 K), CID=(ROA/Raman)*10**4
    Raman1;ROA1;CID1 =ICPu/SCPu(180), Raman2;ROA2;CID2 =ICPd/SCPd(90)
    Raman3;ROA3;CID3 =DCPI(180) RC180 = degree of circularity
 and normal coordinates:
 Incident light (cm**-1):   18796.99
                      1                      2                      3
                      A                      A                      A
 Frequencies --     97.0351               188.6119               212.9300
 Red. masses --      5.5520                 3.5368                 1.2401
 Frc consts  --      0.0308                 0.0741                 0.0331
 IR Inten    --      0.4994                 1.8650                 1.4662
 RamAct Fr= 1--      0.5546                 0.6629                 0.1822
  Dep-P Fr= 1--      0.7438                 0.7130                 0.6737
  Dep-U Fr= 1--      0.8531                 0.8325                 0.8051
 Alpha2 Fr= 1--      0.0001                 0.0004                 0.0002
 Beta2  Fr= 1--      0.0789                 0.0920                 0.0244
 AlphaG Fr= 1--     -0.0001                -0.0017                -0.0014
 Gamma2 Fr= 1--      0.0041                -0.1594                -0.0324
 Delta2 Fr= 1--     -0.0057                -0.0809                 0.0294
 Raman1 Fr= 1--       2.219                  2.652                  0.729
 ROA1   Fr= 1--       0.208                -17.892                 -2.171
 CID1   Fr= 1--       0.094                 -6.747                 -2.979
 Raman2 Fr= 1--       0.946                  1.104                  0.293
 ROA2   Fr= 1--       0.143                 -3.179                 -1.013
 CID2   Fr= 1--       0.151                 -2.880                 -3.452
 Raman3 Fr= 1--       1.893                  2.207                  0.587
 ROA3   Fr= 1--       0.208                -17.892                 -2.171
 CID3   Fr= 1--       0.110                 -8.105                 -3.700
 RC180  Fr= 1--       0.706                  0.665                  0.610
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.01   0.07    -0.02   0.01   0.05    -0.01  -0.00  -0.00
     2   6     0.00  -0.04  -0.09    -0.00  -0.02   0.01     0.00  -0.02   0.00
     3   6    -0.02  -0.01  -0.01     0.00  -0.01  -0.01    -0.01  -0.02   0.00
     4   6     0.01   0.00  -0.15    -0.02   0.02  -0.08    -0.00  -0.03   0.02
     5   8     0.01  -0.02  -0.07     0.03   0.04   0.27    -0.02  -0.01  -0.03
     6   8     0.09   0.05   0.33    -0.06  -0.02  -0.15    -0.00   0.00   0.01
     7   8     0.02   0.02  -0.28     0.09   0.01  -0.07     0.08  -0.02   0.02
     8   1    -0.01  -0.19  -0.08    -0.02  -0.09   0.01    -0.01  -0.01   0.00
     9   1     0.04  -0.07  -0.24     0.13  -0.08  -0.27    -0.04  -0.01   0.05
    10   1    -0.03   0.12  -0.20    -0.28   0.15  -0.17     0.03  -0.06   0.04
    11   1     0.06  -0.03  -0.01     0.07   0.16  -0.27     0.08   0.06  -0.03
    12   6    -0.21  -0.10   0.03     0.01  -0.19   0.02    -0.01   0.00  -0.00
    13   6     0.05   0.08   0.16    -0.03   0.15  -0.00    -0.04   0.08  -0.02
    14   1    -0.25  -0.21  -0.08     0.08  -0.42   0.01    -0.11   0.24  -0.04
    15   1    -0.31  -0.09   0.12    -0.14  -0.19   0.17     0.23  -0.04  -0.03
    16   1    -0.21  -0.06   0.09     0.12  -0.12  -0.10    -0.17  -0.18   0.06
    17   1     0.19   0.14   0.13    -0.02   0.21  -0.02     0.09  -0.34   0.04
    18   1     0.04   0.10   0.23     0.05   0.24  -0.05     0.13   0.47   0.26
    19   1    -0.02   0.09   0.26    -0.17   0.18   0.05    -0.38   0.22  -0.37
                      4                      5                      6
                      A                      A                      A
 Frequencies --    230.2449               257.9348               260.7104
 Red. masses --      1.6968                 2.4618                 1.7837
 Frc consts  --      0.0530                 0.0965                 0.0714
 IR Inten    --      2.4795                26.0061                 4.1396
 RamAct Fr= 1--      0.1314                 0.0916                 0.2516
  Dep-P Fr= 1--      0.6714                 0.3953                 0.3584
  Dep-U Fr= 1--      0.8034                 0.5666                 0.5277
 Alpha2 Fr= 1--      0.0002                 0.0007                 0.0021
 Beta2  Fr= 1--      0.0176                 0.0086                 0.0221
 AlphaG Fr= 1--      0.0021                 0.0048                -0.0050
 Gamma2 Fr= 1--     -0.0828                -0.0547                 0.0535
 Delta2 Fr= 1--     -0.1076                -0.0317                 0.0183
 Raman1 Fr= 1--       0.526                  0.366                  1.006
 ROA1   Fr= 1--     -11.394                 -6.269                  5.720
 CID1   Fr= 1--     -21.674                -17.114                  5.684
 Raman2 Fr= 1--       0.211                  0.104                  0.266
 ROA2   Fr= 1--      -1.128                 -1.060                  1.137
 CID2   Fr= 1--      -5.340                -10.210                  4.280
 Raman3 Fr= 1--       0.422                  0.208                  0.531
 ROA3   Fr= 1--     -11.394                 -6.269                  5.720
 CID3   Fr= 1--     -26.977                -30.205                 10.771
 RC180  Fr= 1--       0.607                  0.133                  0.055
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.00   0.00    -0.04  -0.02   0.04    -0.02   0.00   0.01
     2   6    -0.00   0.03  -0.04    -0.02  -0.00   0.01    -0.01  -0.00   0.05
     3   6     0.01   0.02  -0.05    -0.03   0.01  -0.02     0.00   0.01   0.06
     4   6     0.00   0.04  -0.08     0.01   0.01   0.00    -0.00   0.01   0.03
     5   8     0.04   0.02   0.11     0.01  -0.02  -0.03    -0.02  -0.01  -0.06
     6   8     0.01  -0.01  -0.01    -0.07  -0.13   0.02    -0.03  -0.02  -0.01
     7   8    -0.06  -0.01   0.05     0.23   0.03   0.04    -0.04   0.04  -0.12
     8   1    -0.03   0.08  -0.04    -0.10  -0.02   0.01     0.03  -0.11   0.05
     9   1     0.11  -0.01  -0.20     0.02   0.04   0.02    -0.04   0.01   0.04
    10   1    -0.13   0.12  -0.14     0.04  -0.01   0.01     0.06   0.02   0.04
    11   1    -0.08  -0.06   0.03     0.22   0.37  -0.33    -0.04   0.01  -0.07
    12   6    -0.07   0.01  -0.04    -0.10   0.09  -0.02     0.14  -0.07   0.07
    13   6     0.07  -0.07   0.03    -0.03   0.01  -0.01    -0.03   0.04   0.01
    14   1    -0.26   0.45  -0.15    -0.17   0.24  -0.07     0.05   0.33   0.09
    15   1     0.38  -0.07  -0.07     0.02   0.07  -0.08     0.63  -0.16   0.08
    16   1    -0.39  -0.34   0.10    -0.20   0.01   0.08    -0.10  -0.44   0.03
    17   1     0.15  -0.10   0.02    -0.15   0.36  -0.06    -0.14   0.25  -0.01
    18   1    -0.00  -0.13   0.11    -0.13  -0.26  -0.26    -0.05  -0.09  -0.17
    19   1     0.15  -0.09   0.01     0.18  -0.08   0.29     0.06  -0.01   0.18
                      7                      8                      9
                      A                      A                      A
 Frequencies --    299.7248               344.2964               358.3916
 Red. masses --      2.3410                 2.4059                 1.1906
 Frc consts  --      0.1239                 0.1680                 0.0901
 IR Inten    --      5.6531                 6.1980                69.7190
 RamAct Fr= 1--      0.9716                 0.7234                 0.8498
  Dep-P Fr= 1--      0.3469                 0.6046                 0.7129
  Dep-U Fr= 1--      0.5151                 0.7536                 0.8324
 Alpha2 Fr= 1--      0.0086                 0.0019                 0.0005
 Beta2  Fr= 1--      0.0834                 0.0909                 0.1179
 AlphaG Fr= 1--     -0.0060                 0.0026                -0.0078
 Gamma2 Fr= 1--     -0.1429                -0.1838                 0.0802
 Delta2 Fr= 1--     -0.0657                -0.0640                 0.0642
 Raman1 Fr= 1--       3.886                  2.894                  3.399
 ROA1   Fr= 1--     -15.815                -19.691                  9.758
 CID1   Fr= 1--      -4.069                 -6.805                  2.871
 Raman2 Fr= 1--       1.001                  1.090                  1.415
 ROA2   Fr= 1--      -2.903                 -3.898                  1.412
 CID2   Fr= 1--      -2.900                 -3.576                  0.998
 Raman3 Fr= 1--       2.002                  2.180                  2.830
 ROA3   Fr= 1--     -15.815                -19.691                  9.758
 CID3   Fr= 1--      -7.900                 -9.031                  3.449
 RC180  Fr= 1--       0.030                  0.507                  0.665
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05  -0.01  -0.05    -0.05  -0.02   0.00    -0.02  -0.01  -0.01
     2   6     0.03  -0.06  -0.05    -0.02  -0.07  -0.02    -0.00   0.00   0.01
     3   6     0.01  -0.04  -0.03    -0.01  -0.04  -0.02    -0.00  -0.02  -0.00
     4   6     0.01  -0.07   0.08    -0.07  -0.04  -0.08    -0.01  -0.01  -0.01
     5   8    -0.01  -0.02   0.04    -0.08  -0.03   0.00    -0.01   0.00   0.02
     6   8     0.10   0.14  -0.01    -0.03   0.05   0.01    -0.03  -0.04  -0.02
     7   8    -0.02  -0.10   0.05     0.01  -0.10   0.04     0.05   0.03  -0.04
     8   1     0.05   0.01  -0.05    -0.03  -0.07  -0.02    -0.01   0.02   0.01
     9   1    -0.04   0.01   0.20    -0.05  -0.12  -0.18    -0.01  -0.04  -0.05
    10   1     0.04  -0.21   0.14    -0.14   0.06  -0.13    -0.05   0.02  -0.03
    11   1    -0.01  -0.21   0.16    -0.03   0.01  -0.28     0.19  -0.21   0.93
    12   6    -0.09  -0.01  -0.03     0.14   0.12  -0.08     0.01   0.03  -0.02
    13   6    -0.05   0.14  -0.05     0.07   0.08   0.15     0.00   0.01   0.02
    14   1    -0.18   0.14  -0.11     0.24   0.21   0.11     0.02   0.08   0.01
    15   1     0.04  -0.03  -0.04     0.15   0.15  -0.29     0.02   0.04  -0.09
    16   1    -0.22  -0.12   0.08     0.23   0.21  -0.12     0.01   0.06   0.01
    17   1    -0.20   0.54  -0.11     0.29   0.23   0.10     0.02   0.06   0.01
    18   1    -0.01  -0.00  -0.39     0.04   0.09   0.23     0.01   0.01   0.01
    19   1    -0.03   0.09   0.29    -0.02   0.08   0.37    -0.02   0.01   0.08
                     10                     11                     12
                      A                      A                      A
 Frequencies --    385.4662               512.1437               547.9256
 Red. masses --      2.2147                 4.2067                 5.0902
 Frc consts  --      0.1939                 0.6501                 0.9004
 IR Inten    --      0.5740                10.6986                 2.0701
 RamAct Fr= 1--      0.6298                 1.6876                 2.9446
  Dep-P Fr= 1--      0.5059                 0.1997                 0.6341
  Dep-U Fr= 1--      0.6719                 0.3329                 0.7761
 Alpha2 Fr= 1--      0.0030                 0.0229                 0.0062
 Beta2  Fr= 1--      0.0705                 0.0936                 0.3809
 AlphaG Fr= 1--      0.0115                -0.0508                 0.0183
 Gamma2 Fr= 1--      0.1815                -0.0935                 0.6259
 Delta2 Fr= 1--     -0.0588                -0.0844                 0.1893
 Raman1 Fr= 1--       2.519                  6.750                 11.778
 ROA1   Fr= 1--      15.546                -11.681                 66.142
 CID1   Fr= 1--       6.171                 -1.730                  5.616
 Raman2 Fr= 1--       0.846                  1.124                  4.570
 ROA2   Fr= 1--       4.827                 -1.569                 13.507
 CID2   Fr= 1--       5.704                 -1.397                  2.955
 Raman3 Fr= 1--       1.693                  2.247                  9.141
 ROA3   Fr= 1--      15.546                -11.681                 66.142
 CID3   Fr= 1--       9.184                 -5.198                  7.236
 RC180  Fr= 1--       0.344                 -0.334                  0.552
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.02  -0.03    -0.01   0.01   0.27     0.17  -0.01   0.05
     2   6    -0.04   0.05  -0.09     0.00  -0.04   0.24     0.02   0.15   0.09
     3   6    -0.01   0.03  -0.12     0.16  -0.03  -0.06    -0.10  -0.14  -0.04
     4   6     0.00  -0.02   0.14     0.01  -0.07  -0.00    -0.06  -0.22  -0.03
     5   8    -0.01   0.04   0.01    -0.06  -0.05  -0.07     0.03  -0.10   0.03
     6   8    -0.05  -0.06   0.04    -0.08   0.06  -0.10     0.17  -0.04  -0.06
     7   8    -0.00   0.04   0.02    -0.06   0.05  -0.04    -0.06   0.28  -0.00
     8   1    -0.10   0.12  -0.09    -0.29  -0.23   0.22    -0.04   0.21   0.09
     9   1    -0.08   0.22   0.43    -0.08  -0.04   0.08     0.01  -0.14   0.01
    10   1     0.11  -0.37   0.28     0.00  -0.17   0.04    -0.06  -0.28  -0.01
    11   1     0.00   0.06   0.04    -0.07  -0.03  -0.01    -0.11   0.23  -0.18
    12   6     0.03  -0.12  -0.12    -0.07   0.01  -0.06    -0.01   0.00  -0.13
    13   6     0.11   0.04   0.06     0.22   0.05  -0.10    -0.16  -0.02   0.10
    14   1     0.05  -0.20  -0.11    -0.23   0.02  -0.30     0.05   0.15   0.03
    15   1     0.06  -0.15   0.05    -0.20   0.03  -0.07     0.01   0.04  -0.41
    16   1     0.03  -0.20  -0.26    -0.18   0.07   0.25     0.05   0.11  -0.10
    17   1     0.34   0.08   0.03     0.25   0.08  -0.11    -0.04   0.09   0.07
    18   1     0.02   0.02   0.22     0.26   0.09  -0.11    -0.11   0.06   0.13
    19   1     0.09   0.03   0.17     0.16   0.06  -0.07    -0.32   0.00   0.25
                     13                     14                     15
                      A                      A                      A
 Frequencies --    562.8795               651.0688               721.8594
 Red. masses --      3.5193                 6.7744                 6.2981
 Frc consts  --      0.6570                 1.6919                 1.9336
 IR Inten    --      7.8879                 1.9480                 3.5348
 RamAct Fr= 1--      2.3232                 5.0001                12.1683
  Dep-P Fr= 1--      0.1253                 0.1615                 0.1083
  Dep-U Fr= 1--      0.2227                 0.2781                 0.1955
 Alpha2 Fr= 1--      0.0382                 0.0751                 0.2087
 Beta2  Fr= 1--      0.0862                 0.2318                 0.3964
 AlphaG Fr= 1--      0.0372                -0.0130                 0.0747
 Gamma2 Fr= 1--     -0.2762                 0.1225                -0.4881
 Delta2 Fr= 1--      0.1409                 0.1869                -0.3195
 Raman1 Fr= 1--       9.293                 20.000                 48.673
 ROA1   Fr= 1--     -22.007                 17.741                -57.077
 CID1   Fr= 1--      -2.368                  0.887                 -1.173
 Raman2 Fr= 1--       1.035                  2.781                  4.757
 ROA2   Fr= 1--      -7.756                  1.444                 -9.158
 CID2   Fr= 1--      -7.495                  0.519                 -1.925
 Raman3 Fr= 1--       2.069                  5.562                  9.514
 ROA3   Fr= 1--     -22.007                 17.741                -57.077
 CID3   Fr= 1--     -10.634                  3.190                 -5.999
 RC180  Fr= 1--      -0.555                 -0.444                 -0.609
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.08   0.13     0.04   0.23   0.15    -0.25  -0.05  -0.20
     2   6    -0.14  -0.06   0.05    -0.02  -0.08   0.06    -0.15   0.01  -0.03
     3   6    -0.13   0.12  -0.06    -0.02  -0.19   0.00     0.05  -0.17   0.04
     4   6     0.13   0.10   0.00     0.14  -0.04  -0.03     0.30  -0.17  -0.05
     5   8     0.07  -0.13  -0.03     0.23   0.36  -0.09     0.15  -0.07   0.05
     6   8     0.04   0.18  -0.09    -0.10  -0.03  -0.03    -0.19   0.20   0.08
     7   8     0.06  -0.04  -0.01    -0.05  -0.16  -0.02    -0.01   0.15   0.02
     8   1    -0.37  -0.16   0.04    -0.13  -0.26   0.05     0.05   0.21  -0.01
     9   1     0.27   0.24   0.06    -0.05  -0.07   0.07     0.25  -0.22  -0.06
    10   1     0.20   0.08   0.03     0.18  -0.14   0.01     0.27  -0.16  -0.06
    11   1     0.11   0.08   0.22    -0.06  -0.20  -0.06    -0.00   0.31  -0.05
    12   6    -0.00  -0.02  -0.07    -0.02  -0.04  -0.11     0.02  -0.02   0.07
    13   6    -0.10  -0.04   0.07    -0.17  -0.07   0.10     0.05  -0.02  -0.02
    14   1     0.09  -0.09   0.03     0.00   0.12  -0.02    -0.02   0.13   0.07
    15   1     0.10  -0.06   0.07    -0.02   0.01  -0.41    -0.03   0.04  -0.19
    16   1     0.04  -0.14  -0.32     0.02   0.09   0.00     0.02   0.13   0.29
    17   1     0.04  -0.15   0.08    -0.15  -0.00   0.09    -0.00   0.02  -0.03
    18   1    -0.28  -0.16   0.28    -0.11  -0.00   0.07     0.15   0.04  -0.12
    19   1     0.08  -0.09   0.02    -0.29  -0.05   0.19    -0.05  -0.00   0.00
                     16                     17                     18
                      A                      A                      A
 Frequencies --    808.8596               894.6888               914.4906
 Red. masses --      3.3019                 4.3023                 2.2306
 Frc consts  --      1.2728                 2.0291                 1.0991
 IR Inten    --      0.8868                 2.9773                 9.3222
 RamAct Fr= 1--      7.4548                 1.8185                 2.1875
  Dep-P Fr= 1--      0.1258                 0.1978                 0.4346
  Dep-U Fr= 1--      0.2234                 0.3302                 0.6059
 Alpha2 Fr= 1--      0.1225                 0.0248                 0.0143
 Beta2  Fr= 1--      0.2776                 0.1001                 0.2209
 AlphaG Fr= 1--     -0.0558                 0.0141                -0.0313
 Gamma2 Fr= 1--     -0.1509                -0.2622                 0.9882
 Delta2 Fr= 1--      0.3383                -0.3483                 0.3429
 Raman1 Fr= 1--      29.819                  7.274                  8.750
 ROA1   Fr= 1--      -3.665                -36.318                105.835
 CID1   Fr= 1--      -0.123                 -4.993                 12.096
 Raman2 Fr= 1--       3.331                  1.201                  2.651
 ROA2   Fr= 1--      -6.329                 -3.506                 20.973
 CID2   Fr= 1--      -1.900                 -2.919                  7.913
 Raman3 Fr= 1--       6.662                  2.402                  5.301
 ROA3   Fr= 1--      -3.665                -36.318                105.835
 CID3   Fr= 1--      -0.550                -15.119                 19.964
 RC180  Fr= 1--      -0.553                 -0.340                  0.212
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.08   0.05   0.11     0.02  -0.04  -0.28    -0.04   0.03   0.01
     2   6    -0.16   0.02  -0.16    -0.19  -0.10   0.30     0.17   0.01   0.05
     3   6    -0.06   0.02  -0.07    -0.04   0.05  -0.00    -0.01   0.13  -0.04
     4   6    -0.03  -0.17  -0.07    -0.10  -0.05  -0.02     0.03  -0.15  -0.12
     5   8     0.03   0.05  -0.02     0.07   0.12   0.03    -0.01  -0.02   0.03
     6   8     0.05  -0.01  -0.05     0.13  -0.01   0.03    -0.08   0.01   0.02
     7   8     0.00  -0.02   0.02     0.02  -0.03  -0.04     0.00  -0.02  -0.01
     8   1    -0.48   0.02  -0.18    -0.06  -0.20   0.30     0.32   0.01   0.05
     9   1    -0.10  -0.13   0.02    -0.21  -0.02   0.06     0.02   0.10   0.14
    10   1    -0.06  -0.33  -0.03    -0.10  -0.18   0.02     0.02  -0.49  -0.01
    11   1     0.04   0.14   0.10     0.08   0.34   0.03    -0.04  -0.24  -0.05
    12   6     0.01   0.06   0.26     0.00  -0.00  -0.01    -0.00   0.04   0.01
    13   6     0.06   0.02  -0.06     0.04   0.07  -0.06    -0.07   0.07   0.03
    14   1     0.11   0.04   0.41    -0.05   0.02  -0.08     0.00  -0.03  -0.02
    15   1     0.12   0.03   0.31    -0.04   0.01  -0.02     0.03   0.01   0.16
    16   1     0.06   0.00   0.07    -0.02   0.02   0.07    -0.01  -0.04  -0.08
    17   1     0.15   0.00  -0.06     0.27  -0.09  -0.06    -0.06  -0.19   0.07
    18   1    -0.01  -0.03   0.02    -0.24  -0.15   0.22    -0.36  -0.21   0.19
    19   1     0.15   0.00  -0.06     0.37  -0.02  -0.09     0.36  -0.02  -0.18
                     19                     20                     21
                      A                      A                      A
 Frequencies --    950.3410               969.4609              1007.1773
 Red. masses --      1.6842                 1.3779                 2.0948
 Frc consts  --      0.8962                 0.7630                 1.2520
 IR Inten    --      0.2404                 0.6954                17.7927
 RamAct Fr= 1--      3.2275                 1.3803                 1.8427
  Dep-P Fr= 1--      0.6567                 0.7474                 0.7440
  Dep-U Fr= 1--      0.7928                 0.8555                 0.8532
 Alpha2 Fr= 1--      0.0054                 0.0001                 0.0002
 Beta2  Fr= 1--      0.4265                 0.1968                 0.2620
 AlphaG Fr= 1--     -0.0035                -0.0003                 0.0009
 Gamma2 Fr= 1--     -0.4030                -0.0069                -1.1406
 Delta2 Fr= 1--     -0.5717                 0.0070                -0.4060
 Raman1 Fr= 1--      12.910                  5.521                  7.371
 ROA1   Fr= 1--     -56.987                 -0.437               -122.488
 CID1   Fr= 1--      -4.414                 -0.079                -16.618
 Raman2 Fr= 1--       5.118                  2.362                  3.144
 ROA2   Fr= 1--      -5.099                 -0.222                -24.125
 CID2   Fr= 1--      -0.996                 -0.094                 -7.673
 Raman3 Fr= 1--      10.235                  4.723                  6.289
 ROA3   Fr= 1--     -56.987                 -0.437               -122.488
 CID3   Fr= 1--      -5.568                 -0.093                -19.477
 RC180  Fr= 1--       0.586                  0.711                  0.706
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.03  -0.01     0.00  -0.01   0.00    -0.04   0.01  -0.00
     2   6     0.05   0.00   0.04     0.01   0.00   0.01     0.10  -0.01   0.05
     3   6    -0.03  -0.06  -0.10    -0.07  -0.02   0.04    -0.10  -0.02  -0.01
     4   6    -0.03   0.12  -0.08    -0.01   0.03  -0.03    -0.10  -0.03   0.07
     5   8     0.01  -0.01   0.02     0.00  -0.00   0.01     0.14  -0.03  -0.02
     6   8    -0.00   0.00   0.00     0.00  -0.00  -0.00    -0.05   0.03   0.01
     7   8     0.00  -0.00  -0.01     0.00  -0.00  -0.00    -0.00   0.01  -0.00
     8   1     0.06   0.01   0.03     0.05  -0.01   0.02     0.17   0.00   0.06
     9   1     0.10   0.53   0.25     0.02   0.20   0.11     0.02  -0.15  -0.12
    10   1     0.03  -0.31   0.08     0.03  -0.14   0.03    -0.02   0.22  -0.01
    11   1    -0.01  -0.08  -0.03     0.00  -0.01  -0.00    -0.03  -0.18  -0.04
    12   6     0.03  -0.03   0.11    -0.10  -0.06  -0.01    -0.08   0.07   0.01
    13   6    -0.04  -0.05  -0.05     0.10   0.04   0.01     0.04  -0.03  -0.10
    14   1    -0.03   0.14   0.10     0.16   0.18   0.50     0.13  -0.10   0.27
    15   1    -0.08   0.04  -0.16     0.12  -0.03  -0.44     0.17  -0.02   0.26
    16   1     0.03   0.14   0.34     0.14   0.09  -0.27     0.00  -0.15  -0.48
    17   1     0.30   0.13  -0.12    -0.26  -0.09   0.07     0.38   0.18  -0.17
    18   1    -0.02   0.08   0.13     0.17  -0.01  -0.24     0.07   0.11   0.08
    19   1    -0.24  -0.03   0.24     0.17   0.05  -0.26    -0.17  -0.01   0.20
                     22                     23                     24
                      A                      A                      A
 Frequencies --   1026.5317              1049.4553              1130.4699
 Red. masses --      3.3424                 1.5872                 3.9577
 Frc consts  --      2.0751                 1.0299                 2.9800
 IR Inten    --     74.3845                14.1897               252.7943
 RamAct Fr= 1--      1.5131                 0.8028                 2.0527
  Dep-P Fr= 1--      0.6901                 0.7247                 0.4419
  Dep-U Fr= 1--      0.8166                 0.8404                 0.6129
 Alpha2 Fr= 1--      0.0016                 0.0003                 0.0130
 Beta2  Fr= 1--      0.2059                 0.1124                 0.2097
 AlphaG Fr= 1--      0.0090                 0.0008                -0.0262
 Gamma2 Fr= 1--      1.3641                -0.2739                -0.1532
 Delta2 Fr= 1--      0.1288                 0.0966                 0.4263
 Raman1 Fr= 1--       6.052                  3.211                  8.211
 ROA1   Fr= 1--     135.078                -23.204                 -1.064
 CID1   Fr= 1--      22.319                 -7.226                 -0.130
 Raman2 Fr= 1--       2.471                  1.349                  2.516
 ROA2   Fr= 1--      31.709                 -7.347                 -7.088
 CID2   Fr= 1--      12.831                 -5.445                 -2.817
 Raman3 Fr= 1--       4.942                  2.699                  5.033
 ROA3   Fr= 1--     135.078                -23.204                 -1.064
 CID3   Fr= 1--      27.330                 -8.598                 -0.211
 RC180  Fr= 1--       0.633                  0.681                  0.226
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06   0.06  -0.03     0.00  -0.02  -0.05     0.04   0.24  -0.03
     2   6     0.02  -0.02   0.05    -0.01  -0.02   0.06    -0.07   0.27   0.09
     3   6    -0.09  -0.05  -0.01     0.03   0.01  -0.03    -0.07   0.03   0.05
     4   6     0.28  -0.01   0.04     0.06  -0.01  -0.09    -0.01  -0.08   0.00
     5   8    -0.24   0.06   0.02    -0.06   0.04   0.03    -0.01  -0.13   0.02
     6   8     0.03  -0.06   0.00     0.02  -0.01   0.01    -0.02  -0.02   0.00
     7   8    -0.00   0.01  -0.00     0.00   0.00  -0.01    -0.01  -0.22  -0.08
     8   1     0.06  -0.01   0.05    -0.15  -0.03   0.05     0.24   0.23   0.09
     9   1     0.27  -0.20  -0.15     0.00   0.16   0.11     0.49   0.17  -0.04
    10   1     0.09   0.27  -0.08     0.05  -0.25  -0.00     0.09   0.00  -0.01
    11   1    -0.03  -0.10  -0.05     0.00   0.02  -0.01     0.13   0.42   0.11
    12   6    -0.07  -0.00   0.03    -0.03   0.10  -0.01     0.03  -0.01  -0.03
    13   6    -0.01   0.01  -0.12     0.02  -0.09   0.06     0.05  -0.04  -0.01
    14   1     0.09   0.04   0.29     0.05  -0.18  -0.01    -0.05  -0.01  -0.15
    15   1     0.10  -0.02  -0.09     0.13   0.00   0.42    -0.06   0.01   0.01
    16   1     0.05  -0.01  -0.21    -0.05  -0.17  -0.34    -0.03   0.02   0.14
    17   1     0.48   0.06  -0.17    -0.26   0.12   0.05     0.03   0.10  -0.03
    18   1    -0.21  -0.04   0.27     0.35   0.17  -0.25     0.21   0.12  -0.10
    19   1     0.06  -0.05   0.16    -0.37   0.02   0.07    -0.12   0.01   0.03
                     25                     26                     27
                      A                      A                      A
 Frequencies --   1180.5115              1192.6554              1226.0178
 Red. masses --      1.8675                 2.5416                 1.5189
 Frc consts  --      1.5334                 2.1300                 1.3452
 IR Inten    --     15.7494                19.9778                22.9007
 RamAct Fr= 1--      3.6421                 2.4301                 1.1755
  Dep-P Fr= 1--      0.7441                 0.6500                 0.7220
  Dep-U Fr= 1--      0.8533                 0.7879                 0.8385
 Alpha2 Fr= 1--      0.0004                 0.0044                 0.0006
 Beta2  Fr= 1--      0.5180                 0.3191                 0.1643
 AlphaG Fr= 1--      0.0083                -0.0079                 0.0030
 Gamma2 Fr= 1--     -0.0518                 0.1259                 0.4036
 Delta2 Fr= 1--     -0.2201                -0.0916                 0.0027
 Raman1 Fr= 1--      14.568                  9.720                  4.702
 ROA1   Fr= 1--     -12.021                  9.154                 38.834
 CID1   Fr= 1--      -0.825                  0.942                  8.259
 Raman2 Fr= 1--       6.216                  3.829                  1.972
 ROA2   Fr= 1--       0.517                  3.755                  9.665
 CID2   Fr= 1--       0.083                  0.981                  4.902
 Raman3 Fr= 1--      12.431                  7.658                  3.943
 ROA3   Fr= 1--     -12.021                  9.154                 38.834
 CID3   Fr= 1--      -0.967                  1.195                  9.849
 RC180  Fr= 1--       0.707                  0.576                  0.677
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00  -0.14   0.10     0.03   0.18   0.01     0.00   0.03  -0.02
     2   6    -0.05   0.05  -0.04    -0.04  -0.17  -0.09     0.02   0.08   0.02
     3   6    -0.05   0.06   0.12    -0.05  -0.09   0.13     0.09  -0.10  -0.00
     4   6     0.03  -0.01  -0.07    -0.04   0.03  -0.09    -0.01   0.06  -0.05
     5   8    -0.01   0.06   0.01    -0.00  -0.06   0.03    -0.00  -0.05   0.05
     6   8     0.01   0.01  -0.02     0.01  -0.02  -0.01    -0.00  -0.00   0.00
     7   8     0.00  -0.03  -0.01    -0.03   0.09   0.06     0.00  -0.04  -0.02
     8   1     0.59   0.18   0.00     0.33  -0.46  -0.05    -0.37   0.21  -0.00
     9   1    -0.52  -0.13   0.13     0.10   0.35   0.15    -0.54  -0.09   0.11
    10   1     0.25  -0.12   0.00     0.42  -0.02   0.02     0.56   0.14   0.03
    11   1     0.05   0.19   0.05     0.00   0.20   0.11     0.00  -0.03  -0.03
    12   6     0.00  -0.01  -0.04     0.03   0.05  -0.04    -0.03   0.03   0.00
    13   6     0.01  -0.04  -0.06     0.03   0.03  -0.04    -0.04   0.04  -0.01
    14   1    -0.02   0.01  -0.07    -0.02  -0.14  -0.20     0.05  -0.07   0.09
    15   1    -0.04  -0.00  -0.04    -0.02   0.02   0.18     0.10  -0.01   0.05
    16   1    -0.01  -0.01  -0.01    -0.09  -0.13  -0.05    -0.00  -0.04  -0.14
    17   1     0.22   0.12  -0.11     0.13  -0.04  -0.04     0.04  -0.10   0.01
    18   1     0.07   0.10   0.05    -0.03  -0.02   0.01    -0.17  -0.09   0.09
    19   1    -0.09  -0.03   0.12     0.15  -0.00  -0.02     0.13  -0.01   0.00
                     28                     29                     30
                      A                      A                      A
 Frequencies --   1246.3210              1259.2052              1312.8070
 Red. masses --      1.6359                 2.3023                 1.9000
 Frc consts  --      1.4971                 2.1509                 1.9293
 IR Inten    --      5.9440                41.7650                 8.5763
 RamAct Fr= 1--      2.5043                 3.7802                 3.7319
  Dep-P Fr= 1--      0.7243                 0.6162                 0.7057
  Dep-U Fr= 1--      0.8401                 0.7625                 0.8274
 Alpha2 Fr= 1--      0.0011                 0.0093                 0.0029
 Beta2  Fr= 1--      0.3507                 0.4804                 0.5146
 AlphaG Fr= 1--     -0.0024                -0.0030                -0.0120
 Gamma2 Fr= 1--     -0.9492                -1.5252                 1.6203
 Delta2 Fr= 1--     -0.6761                -0.7598                 0.8130
 Raman1 Fr= 1--      10.017                 15.121                 14.927
 ROA1   Fr= 1--    -112.755               -170.736                181.564
 CID1   Fr= 1--     -11.256                -11.291                 12.163
 Raman2 Fr= 1--       4.208                  5.765                  6.176
 ROA2   Fr= 1--     -17.372                -30.528                 32.383
 CID2   Fr= 1--      -4.128                 -5.295                  5.244
 Raman3 Fr= 1--       8.416                 11.530                 12.351
 ROA3   Fr= 1--    -112.755               -170.736                181.564
 CID3   Fr= 1--     -13.398                -14.808                 14.700
 RC180  Fr= 1--       0.680                  0.525                  0.655
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00   0.05  -0.05     0.01   0.07  -0.02    -0.01  -0.06  -0.02
     2   6     0.04  -0.00  -0.01    -0.01  -0.05  -0.03    -0.01   0.10  -0.03
     3   6    -0.07   0.16   0.05     0.25   0.13   0.02     0.04  -0.05   0.22
     4   6    -0.00  -0.06  -0.03    -0.02  -0.01  -0.00     0.00   0.01  -0.03
     5   8     0.00  -0.02   0.03     0.00  -0.04  -0.00     0.01   0.01  -0.02
     6   8    -0.01  -0.01   0.01    -0.01  -0.00   0.00    -0.00   0.01   0.00
     7   8     0.02   0.02   0.02    -0.04  -0.00   0.02     0.02  -0.01   0.00
     8   1    -0.48  -0.38  -0.03     0.07  -0.21  -0.02    -0.47  -0.14  -0.06
     9   1    -0.19  -0.11   0.03    -0.03  -0.05  -0.03     0.24   0.20   0.03
    10   1     0.38   0.12  -0.02    -0.16  -0.14   0.01    -0.45  -0.34   0.02
    11   1    -0.06  -0.35  -0.07     0.08   0.51   0.16    -0.04  -0.29  -0.08
    12   6     0.03  -0.07  -0.01    -0.10  -0.05   0.01    -0.01   0.02  -0.05
    13   6     0.02  -0.06  -0.01    -0.08  -0.06  -0.03    -0.02   0.02  -0.07
    14   1    -0.07   0.15  -0.06     0.06   0.10   0.30     0.00  -0.11  -0.09
    15   1    -0.11  -0.00  -0.21     0.19  -0.05  -0.26     0.05  -0.00  -0.01
    16   1     0.05   0.10   0.15     0.15   0.13  -0.25    -0.03  -0.08  -0.15
    17   1     0.03   0.18  -0.05     0.09   0.08  -0.06     0.21  -0.03  -0.07
    18   1     0.15   0.13  -0.01    -0.09   0.07   0.21    -0.06   0.06   0.13
    19   1    -0.17  -0.01   0.05    -0.19  -0.06   0.25     0.15  -0.05   0.14
                     31                     32                     33
                      A                      A                      A
 Frequencies --   1367.0538              1394.9468              1399.9303
 Red. masses --      1.3478                 1.6177                 1.4516
 Frc consts  --      1.4840                 1.8546                 1.6761
 IR Inten    --      4.2964                 6.5224                13.0925
 RamAct Fr= 1--      2.3580                 1.5532                 0.7219
  Dep-P Fr= 1--      0.5796                 0.5294                 0.7485
  Dep-U Fr= 1--      0.7339                 0.6923                 0.8562
 Alpha2 Fr= 1--      0.0075                 0.0066                 0.0000
 Beta2  Fr= 1--      0.2884                 0.1792                 0.1030
 AlphaG Fr= 1--      0.0179                 0.0073                 0.0016
 Gamma2 Fr= 1--      1.3348                -0.4080                 0.6068
 Delta2 Fr= 1--      0.6462                 0.1073                 0.3261
 Raman1 Fr= 1--       9.432                  6.213                  2.888
 ROA1   Fr= 1--     148.821                -35.731                 68.687
 CID1   Fr= 1--      15.778                 -5.751                 23.787
 Raman2 Fr= 1--       3.461                  2.150                  1.236
 ROA2   Fr= 1--      26.866                -10.649                 11.954
 CID2   Fr= 1--       7.763                 -4.952                  9.670
 Raman3 Fr= 1--       6.922                  4.301                  2.472
 ROA3   Fr= 1--     148.821                -35.731                 68.687
 CID3   Fr= 1--      21.501                 -8.308                 27.782
 RC180  Fr= 1--       0.468                  0.385                  0.712
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00  -0.01   0.01    -0.03  -0.13   0.01    -0.00   0.02  -0.01
     2   6     0.04  -0.12   0.00     0.11   0.08  -0.02     0.12  -0.03  -0.00
     3   6     0.01   0.04   0.06    -0.00  -0.04  -0.02    -0.09  -0.01   0.01
     4   6    -0.05  -0.06  -0.01    -0.04  -0.07   0.00     0.05   0.05   0.00
     5   8    -0.01   0.04  -0.00    -0.02   0.08  -0.00     0.01  -0.02  -0.00
     6   8     0.00   0.00  -0.00     0.00   0.01   0.00    -0.01   0.00   0.00
     7   8    -0.01   0.00  -0.02    -0.04  -0.02   0.01    -0.04  -0.02  -0.00
     8   1    -0.28   0.78  -0.01    -0.15  -0.50  -0.03    -0.27   0.01  -0.02
     9   1     0.33   0.23   0.05     0.32   0.19   0.04    -0.25  -0.17  -0.03
    10   1     0.22   0.17  -0.04     0.32   0.28  -0.04    -0.25  -0.18   0.02
    11   1     0.02   0.11   0.00     0.08   0.52   0.16     0.07   0.51   0.14
    12   6     0.01  -0.01  -0.00    -0.01   0.00  -0.02     0.04   0.02   0.07
    13   6    -0.01  -0.01  -0.02    -0.02   0.02   0.01     0.01   0.00   0.00
    14   1    -0.03   0.03  -0.05     0.05   0.01   0.08    -0.16  -0.08  -0.30
    15   1    -0.04   0.01  -0.08     0.04  -0.03   0.13    -0.17   0.11  -0.33
    16   1     0.02  -0.02  -0.04    -0.01   0.06   0.09    -0.01  -0.25  -0.25
    17   1     0.04   0.04  -0.02     0.06  -0.02   0.00     0.05   0.03  -0.01
    18   1     0.02   0.06   0.05    -0.01  -0.01  -0.04     0.03  -0.00  -0.06
    19   1     0.03  -0.02   0.03     0.08  -0.00  -0.05     0.03   0.01  -0.07
                     34                     35                     36
                      A                      A                      A
 Frequencies --   1411.4127              1435.8153              1485.5882
 Red. masses --      1.3183                 1.2793                 1.0451
 Frc consts  --      1.5473                 1.5539                 1.3590
 IR Inten    --      9.8421                 9.1322                 0.5286
 RamAct Fr= 1--      0.2549                 0.3252                 5.2049
  Dep-P Fr= 1--      0.4176                 0.7442                 0.7479
  Dep-U Fr= 1--      0.5892                 0.8533                 0.8558
 Alpha2 Fr= 1--      0.0018                 0.0000                 0.0002
 Beta2  Fr= 1--      0.0250                 0.0463                 0.7424
 AlphaG Fr= 1--     -0.0060                 0.0013                 0.0025
 Gamma2 Fr= 1--      0.0667                -0.0793                 0.2632
 Delta2 Fr= 1--      0.0189                -0.0973                -0.0705
 Raman1 Fr= 1--       1.019                  1.301                 20.820
 ROA1   Fr= 1--       7.006                -10.724                 23.012
 CID1   Fr= 1--       6.872                 -8.244                  1.105
 Raman2 Fr= 1--       0.300                  0.555                  8.908
 ROA2   Fr= 1--       1.449                 -1.124                  6.880
 CID2   Fr= 1--       4.825                 -2.024                  0.772
 Raman3 Fr= 1--       0.601                  1.110                 17.817
 ROA3   Fr= 1--       7.006                -10.724                 23.012
 CID3   Fr= 1--      11.663                 -9.661                  1.292
 RC180  Fr= 1--       0.178                  0.707                  0.712
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.01   0.00     0.00   0.03  -0.01    -0.00  -0.00   0.00
     2   6    -0.05   0.02   0.01     0.05  -0.04  -0.00    -0.00   0.00  -0.00
     3   6     0.05   0.00  -0.03    -0.03   0.00   0.01     0.01  -0.00  -0.01
     4   6    -0.02  -0.02   0.01     0.04   0.03  -0.00    -0.01   0.01   0.00
     5   8    -0.01   0.01   0.00     0.01  -0.02  -0.00    -0.00   0.00  -0.00
     6   8     0.00   0.00  -0.00    -0.00  -0.00   0.00     0.00   0.00  -0.00
     7   8     0.02   0.00   0.00    -0.02  -0.00  -0.00    -0.00   0.00   0.00
     8   1     0.14  -0.07   0.02    -0.15   0.13  -0.01     0.01  -0.01  -0.00
     9   1     0.09   0.05   0.00    -0.20  -0.07   0.03     0.03  -0.03  -0.05
    10   1     0.11   0.09  -0.01    -0.22  -0.10  -0.00     0.04  -0.03   0.03
    11   1    -0.03  -0.18  -0.05     0.02   0.17   0.04    -0.00   0.00  -0.00
    12   6    -0.00   0.01   0.07    -0.01  -0.02  -0.10     0.00   0.04  -0.01
    13   6    -0.11  -0.03   0.06    -0.06  -0.02   0.03     0.00  -0.04  -0.00
    14   1    -0.12  -0.09  -0.19     0.18   0.13   0.29     0.23  -0.37   0.17
    15   1     0.04   0.05  -0.26     0.03  -0.10   0.41     0.03   0.05  -0.24
    16   1     0.07  -0.08  -0.24    -0.06   0.20   0.35    -0.29  -0.23   0.23
    17   1     0.44   0.14  -0.04     0.30   0.11  -0.04    -0.24   0.44  -0.06
    18   1     0.28   0.23  -0.32     0.20   0.18  -0.20    -0.02   0.19   0.39
    19   1     0.38  -0.10  -0.28     0.27  -0.07  -0.19     0.16  -0.04  -0.24
                     37                     38                     39
                      A                      A                      A
 Frequencies --   1493.4236              1507.4508              1512.0477
 Red. masses --      1.0512                 1.0588                 1.0620
 Frc consts  --      1.3813                 1.4176                 1.4305
 IR Inten    --      3.3729                10.8047                11.3274
 RamAct Fr= 1--      1.9898                 4.9403                 1.9669
  Dep-P Fr= 1--      0.6057                 0.7452                 0.7498
  Dep-U Fr= 1--      0.7545                 0.8540                 0.8570
 Alpha2 Fr= 1--      0.0053                 0.0004                 0.0000
 Beta2  Fr= 1--      0.2502                 0.7032                 0.2809
 AlphaG Fr= 1--     -0.0065                -0.0007                 0.0002
 Gamma2 Fr= 1--     -0.9288                 0.3226                -0.0551
 Delta2 Fr= 1--     -0.2170                 0.4555                -0.1971
 Raman1 Fr= 1--       7.959                 19.761                  7.867
 ROA1   Fr= 1--     -96.113                 45.542                -11.596
 CID1   Fr= 1--     -12.076                  2.305                 -1.474
 Raman2 Fr= 1--       3.003                  8.438                  3.371
 ROA2   Fr= 1--     -20.556                  4.097                  0.255
 CID2   Fr= 1--      -6.846                  0.486                  0.076
 Raman3 Fr= 1--       6.005                 16.876                  6.743
 ROA3   Fr= 1--     -96.113                 45.542                -11.596
 CID3   Fr= 1--     -16.005                  2.699                 -1.720
 RC180  Fr= 1--       0.509                  0.708                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00  -0.00   0.00    -0.00   0.00   0.00
     2   6     0.01  -0.00  -0.00     0.00   0.00   0.00     0.01  -0.01   0.00
     3   6    -0.02  -0.01   0.02    -0.02  -0.04  -0.02    -0.04   0.02  -0.02
     4   6     0.01  -0.00  -0.00     0.01   0.01   0.00    -0.00   0.01   0.00
     5   8     0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00   0.00   0.00
     6   8     0.00  -0.00  -0.00     0.00   0.00  -0.00     0.00  -0.00  -0.00
     7   8    -0.00   0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
     8   1    -0.03   0.04  -0.01     0.02  -0.02  -0.00    -0.01   0.03   0.00
     9   1    -0.05   0.06   0.09    -0.03   0.01   0.02    -0.00  -0.07  -0.07
    10   1    -0.09   0.05  -0.04    -0.03   0.02  -0.01     0.05  -0.06   0.03
    11   1     0.00   0.01   0.00     0.00   0.02   0.01     0.00   0.02   0.00
    12   6    -0.04  -0.00   0.01    -0.01  -0.02   0.02    -0.03   0.02   0.01
    13   6     0.03  -0.01   0.03     0.00  -0.02  -0.03    -0.01   0.02  -0.02
    14   1    -0.11  -0.22  -0.24    -0.23   0.24  -0.23     0.04  -0.44  -0.12
    15   1     0.48  -0.10  -0.01     0.10  -0.07   0.21     0.47  -0.05  -0.18
    16   1     0.19   0.34   0.06     0.29   0.27  -0.19    -0.01   0.18   0.25
    17   1     0.13   0.30  -0.05    -0.36   0.17  -0.01    -0.07  -0.37   0.06
    18   1    -0.19  -0.28   0.01     0.10   0.35   0.38     0.17   0.18  -0.12
    19   1    -0.25   0.12  -0.39     0.34  -0.11   0.06     0.15  -0.08   0.40
                     40                     41                     42
                      A                      A                      A
 Frequencies --   1521.5020              1846.4378              2947.3073
 Red. masses --      1.0887                12.7879                 1.0798
 Frc consts  --      1.4850                25.6874                 5.5266
 IR Inten    --      3.8991               396.9483                32.7322
 RamAct Fr= 1--      4.9760                22.2964                84.6385
  Dep-P Fr= 1--      0.7136                 0.2363                 0.1804
  Dep-U Fr= 1--      0.8328                 0.3823                 0.3056
 Alpha2 Fr= 1--      0.0031                 0.2745                 1.2103
 Beta2  Fr= 1--      0.6907                 1.4206                 4.3109
 AlphaG Fr= 1--      0.0122                -0.2245                -0.4068
 Gamma2 Fr= 1--      0.8209                -1.5074                -1.7256
 Delta2 Fr= 1--     -0.0363                -0.0263                -0.4598
 Raman1 Fr= 1--      19.904                 89.185                338.554
 ROA1   Fr= 1--      77.649               -145.556               -180.376
 CID1   Fr= 1--       3.901                 -1.632                 -0.533
 Raman2 Fr= 1--       8.288                 17.047                 51.731
 ROA2   Fr= 1--      19.993                -35.968                -37.737
 CID2   Fr= 1--       2.412                 -2.110                 -0.729
 Raman3 Fr= 1--      16.577                 34.093                103.461
 ROA3   Fr= 1--      77.649               -145.556               -180.376
 CID3   Fr= 1--       4.684                 -4.269                 -1.743
 RC180  Fr= 1--       0.666                 -0.235                 -0.389
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.01  -0.00     0.80  -0.19  -0.15     0.00   0.00  -0.00
     2   6    -0.01   0.00   0.00    -0.05  -0.03   0.01     0.00   0.00  -0.08
     3   6     0.00   0.00  -0.01    -0.02  -0.00  -0.00     0.00   0.00  -0.00
     4   6     0.04  -0.07  -0.02    -0.05   0.02  -0.00    -0.00   0.00   0.00
     5   8     0.01  -0.01  -0.00    -0.03  -0.01   0.01     0.00   0.00  -0.00
     6   8    -0.01   0.00   0.00    -0.50   0.13   0.09    -0.00   0.00   0.00
     7   8     0.00  -0.00   0.00     0.00   0.01   0.00    -0.00  -0.00  -0.00
     8   1     0.02  -0.03  -0.00    -0.01   0.01   0.00    -0.06   0.00   0.99
     9   1    -0.27   0.32   0.53     0.00   0.04  -0.05     0.00  -0.00   0.00
    10   1    -0.38   0.51  -0.27     0.08  -0.00   0.04     0.00  -0.00  -0.02
    11   1    -0.00  -0.01  -0.00    -0.00   0.12   0.01     0.01  -0.00  -0.01
    12   6     0.00   0.01   0.01     0.00   0.00  -0.00    -0.00   0.00   0.00
    13   6    -0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.04  -0.08   0.03     0.00  -0.02  -0.01    -0.00  -0.00   0.00
    15   1    -0.02   0.02  -0.08     0.02  -0.01   0.01     0.00   0.00   0.00
    16   1    -0.07  -0.08   0.03    -0.00   0.01   0.02     0.01  -0.01   0.00
    17   1    -0.06  -0.07   0.01    -0.00  -0.00   0.00    -0.01  -0.00  -0.03
    18   1     0.03   0.05   0.02     0.00   0.00  -0.01     0.00  -0.00   0.00
    19   1     0.04  -0.02   0.10     0.02  -0.00  -0.01     0.00   0.01   0.00
                     43                     44                     45
                      A                      A                      A
 Frequencies --   3030.2103              3040.7838              3050.0035
 Red. masses --      1.0357                 1.0375                 1.0636
 Frc consts  --      5.6032                 5.6523                 5.8296
 IR Inten    --     19.2854                15.7264                38.7637
 RamAct Fr= 1--     88.5770               146.1942               202.9193
  Dep-P Fr= 1--      0.0102                 0.0192                 0.0468
  Dep-U Fr= 1--      0.0202                 0.0376                 0.0894
 Alpha2 Fr= 1--      1.9220                 3.1061                 4.0391
 Beta2  Fr= 1--      0.2983                 0.9173                 3.0227
 AlphaG Fr= 1--     -0.1121                -0.4211                 0.9060
 Gamma2 Fr= 1--      0.6050                -1.2449                 3.6227
 Delta2 Fr= 1--      0.0647                -0.6200                -3.3884
 Raman1 Fr= 1--     354.308                584.777                811.677
 ROA1   Fr= 1--      60.156               -139.349                239.352
 CID1   Fr= 1--       0.170                 -0.238                  0.295
 Raman2 Fr= 1--       3.580                 11.008                 36.272
 ROA2   Fr= 1--      14.003                -24.917                114.053
 CID2   Fr= 1--       3.912                 -2.264                  3.144
 Raman3 Fr= 1--       7.159                 22.016                 72.544
 ROA3   Fr= 1--      60.156               -139.349                239.352
 CID3   Fr= 1--       8.402                 -6.329                  3.299
 RC180  Fr= 1--      -0.960                 -0.925                 -0.821
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
     2   6    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
     3   6    -0.00  -0.00   0.00     0.00  -0.00  -0.00     0.00   0.00  -0.00
     4   6    -0.00   0.00   0.01    -0.00   0.01   0.01     0.02  -0.04  -0.05
     5   8    -0.00   0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
     6   8     0.00   0.00  -0.00     0.00   0.00  -0.00     0.00  -0.00  -0.00
     7   8     0.00  -0.00   0.00     0.00  -0.00  -0.00    -0.00  -0.00  -0.00
     8   1    -0.00  -0.00   0.02     0.00  -0.00   0.01    -0.00  -0.00   0.02
     9   1     0.02  -0.02   0.03     0.03  -0.05   0.06    -0.13   0.22  -0.24
    10   1     0.02  -0.03  -0.10     0.03  -0.04  -0.15    -0.15   0.27   0.85
    11   1     0.00  -0.00   0.00     0.00  -0.00   0.00     0.00   0.00   0.00
    12   6    -0.00   0.00  -0.01     0.00  -0.01   0.05    -0.00  -0.00   0.01
    13   6     0.04  -0.00  -0.03     0.01   0.00  -0.01     0.01   0.00  -0.00
    14   1    -0.09  -0.03   0.05     0.51   0.15  -0.31     0.09   0.03  -0.05
    15   1     0.01   0.08   0.01    -0.07  -0.39  -0.05    -0.01  -0.06  -0.01
    16   1     0.10  -0.07   0.04    -0.49   0.34  -0.22    -0.07   0.05  -0.03
    17   1     0.08   0.10   0.58     0.01   0.02   0.11     0.01   0.01   0.06
    18   1    -0.46   0.35  -0.22    -0.07   0.05  -0.03    -0.08   0.06  -0.04
    19   1    -0.11  -0.45  -0.06    -0.02  -0.07  -0.01    -0.02  -0.09  -0.01
                     46                     47                     48
                      A                      A                      A
 Frequencies --   3090.1686              3099.1547              3103.8952
 Red. masses --      1.1018                 1.1021                 1.1013
 Frc consts  --      6.1992                 6.2369                 6.2514
 IR Inten    --     21.6981                26.7790                15.3657
 RamAct Fr= 1--     49.1884                53.6532                48.3267
  Dep-P Fr= 1--      0.7463                 0.7413                 0.7472
  Dep-U Fr= 1--      0.8547                 0.8515                 0.8553
 Alpha2 Fr= 1--      0.0031                 0.0079                 0.0023
 Beta2  Fr= 1--      7.0071                 7.6139                 6.8892
 AlphaG Fr= 1--      0.0066                 0.0074                -0.0004
 Gamma2 Fr= 1--     -0.2964                -5.8176                -5.8239
 Delta2 Fr= 1--     -0.5064                -1.0440                -5.8391
 Raman1 Fr= 1--     196.754                214.613                193.307
 ROA1   Fr= 1--     -44.658               -591.895               -745.944
 CID1   Fr= 1--      -0.227                 -2.758                 -3.859
 Raman2 Fr= 1--      84.086                 91.367                 82.671
 ROA2   Fr= 1--      -3.062               -131.270                -93.061
 CID2   Fr= 1--      -0.036                 -1.437                 -1.126
 Raman3 Fr= 1--     168.171                182.735                165.341
 ROA3   Fr= 1--     -44.658               -591.895               -745.944
 CID3   Fr= 1--      -0.266                 -3.239                 -4.512
 RC180  Fr= 1--       0.709                  0.703                  0.711
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00  -0.00     0.00   0.00   0.00    -0.00  -0.00   0.00
     2   6     0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00   0.00  -0.00
     3   6    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.00  -0.00  -0.00
     4   6     0.00  -0.00   0.00     0.00  -0.00   0.00     0.00  -0.00   0.00
     5   8     0.00  -0.00   0.00     0.00  -0.00  -0.00     0.00   0.00   0.00
     6   8    -0.00  -0.00   0.00    -0.00  -0.00  -0.00    -0.00   0.00   0.00
     7   8    -0.00  -0.00   0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
     8   1     0.00  -0.00   0.02     0.00  -0.00  -0.00    -0.00  -0.00   0.01
     9   1    -0.02   0.03  -0.03    -0.01   0.02  -0.02    -0.03   0.05  -0.05
    10   1    -0.00   0.00   0.01     0.00  -0.01  -0.02     0.00   0.00   0.00
    11   1     0.00   0.00  -0.00    -0.00  -0.00   0.00     0.00   0.00  -0.00
    12   6     0.01  -0.00  -0.00    -0.09   0.01   0.01     0.01   0.01  -0.00
    13   6    -0.05   0.03  -0.07    -0.01  -0.00  -0.01    -0.01  -0.08  -0.03
    14   1    -0.09  -0.03   0.06     0.58   0.18  -0.37    -0.06  -0.02   0.04
    15   1     0.01   0.03   0.00    -0.02   0.01   0.00    -0.01  -0.07  -0.01
    16   1    -0.07   0.05  -0.03     0.51  -0.37   0.25    -0.02   0.02  -0.01
    17   1     0.07   0.13   0.65     0.01   0.02   0.12     0.05   0.05   0.40
    18   1     0.54  -0.41   0.23     0.07  -0.06   0.03    -0.20   0.13  -0.10
    19   1    -0.04  -0.10  -0.03     0.01   0.05   0.00     0.22   0.83   0.10
                     49                     50                     51
                      A                      A                      A
 Frequencies --   3120.5568              3127.0583              3723.3763
 Red. masses --      1.1028                 1.1000                 1.0656
 Frc consts  --      6.3270                 6.3375                 8.7043
 IR Inten    --     16.1869                14.2538                63.8405
 RamAct Fr= 1--     76.1658                57.2217                58.2677
  Dep-P Fr= 1--      0.4359                 0.7035                 0.1310
  Dep-U Fr= 1--      0.6072                 0.8259                 0.2316
 Alpha2 Fr= 1--      0.4936                 0.0463                 0.9450
 Beta2  Fr= 1--      7.7076                 7.8769                 2.2491
 AlphaG Fr= 1--     -0.1220                 0.0685                 0.4137
 Gamma2 Fr= 1--      3.5464                 7.7784                 2.6062
 Delta2 Fr= 1--      6.7252                 2.4191                 0.2580
 Raman1 Fr= 1--     304.663                228.887                233.071
 ROA1   Fr= 1--     555.662                824.140                258.455
 CID1   Fr= 1--       1.824                  3.601                  1.109
 Raman2 Fr= 1--      92.491                 94.522                 26.990
 ROA2   Fr= 1--      31.312                167.329                 60.485
 CID2   Fr= 1--       0.339                  1.770                  2.241
 Raman3 Fr= 1--     184.981                189.044                 53.979
 ROA3   Fr= 1--     555.662                824.140                258.455
 CID3   Fr= 1--       3.004                  4.360                  4.788
 RC180  Fr= 1--       0.214                  0.652                 -0.537
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.00  -0.00    -0.00  -0.00   0.00     0.00  -0.00  -0.00
     2   6     0.00  -0.00  -0.00    -0.00  -0.00  -0.00    -0.00   0.00   0.00
     3   6    -0.00  -0.00  -0.00    -0.00  -0.00   0.00     0.00  -0.00   0.00
     4   6    -0.02   0.04  -0.08     0.00  -0.01   0.01     0.00   0.00  -0.00
     5   8    -0.00  -0.00   0.00     0.00   0.00  -0.00    -0.00   0.00   0.00
     6   8    -0.00   0.00   0.00    -0.00   0.00  -0.00    -0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.01   0.01
     8   1     0.00  -0.00   0.01    -0.00   0.00   0.00    -0.00  -0.00  -0.01
     9   1     0.35  -0.60   0.60    -0.06   0.11  -0.11    -0.00  -0.00   0.00
    10   1    -0.06   0.12   0.31     0.01  -0.02  -0.06    -0.00   0.00   0.00
    11   1    -0.00   0.00   0.00     0.00  -0.00  -0.00     0.97  -0.16  -0.18
    12   6    -0.00  -0.02   0.00    -0.01  -0.09   0.01     0.00   0.00   0.00
    13   6    -0.00  -0.01  -0.01     0.00  -0.01   0.00    -0.00   0.00   0.00
    14   1     0.05   0.01  -0.03     0.22   0.05  -0.13     0.00   0.00  -0.00
    15   1     0.03   0.16   0.03     0.17   0.87   0.13    -0.00  -0.00  -0.00
    16   1    -0.02   0.01  -0.00    -0.24   0.15  -0.11     0.00  -0.00   0.00
    17   1     0.01   0.01   0.06     0.00   0.00   0.00    -0.00   0.00  -0.00
    18   1     0.01  -0.01   0.00    -0.03   0.02  -0.01     0.00  -0.00   0.00
    19   1     0.02   0.06   0.01     0.02   0.06   0.01    -0.00  -0.00  -0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  6 and mass  12.00000
 Atom     5 has atomic number  8 and mass  15.99491
 Atom     6 has atomic number  8 and mass  15.99491
 Atom     7 has atomic number  8 and mass  15.99491
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  6 and mass  12.00000
 Atom    13 has atomic number  6 and mass  12.00000
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  1 and mass   1.00783
 Atom    16 has atomic number  1 and mass   1.00783
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Molecular mass:   130.06299 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --   745.200861147.531651480.22458
           X            0.99957  -0.02938  -0.00076
           Y            0.02939   0.99953   0.00922
           Z            0.00049  -0.00924   0.99996
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.11623     0.07548     0.05851
 Rotational constants (GHZ):           2.42182     1.57272     1.21923
 Zero-point vibrational energy     415752.2 (Joules/Mol)
                                   99.36716 (Kcal/Mol)
 Warning -- explicit consideration of  13 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:    139.61   271.37   306.36   331.27   371.11
          (Kelvin)            375.10   431.24   495.37   515.65   554.60
                              736.86   788.34   809.86   936.74  1038.59
                             1163.77  1287.26  1315.75  1367.33  1394.84
                             1449.10  1476.95  1509.93  1626.49  1698.49
                             1715.97  1763.97  1793.18  1811.72  1888.84
                             1966.89  2007.02  2014.19  2030.71  2065.82
                             2137.43  2148.70  2168.89  2175.50  2189.10
                             2656.61  4240.52  4359.80  4375.01  4388.27
                             4446.06  4458.99  4465.81  4489.79  4499.14
                             5357.11
 
 Zero-point correction=                           0.158352 (Hartree/Particle)
 Thermal correction to Energy=                    0.167336
 Thermal correction to Enthalpy=                  0.168280
 Thermal correction to Gibbs Free Energy=         0.125241
 Sum of electronic and zero-point Energies=           -460.398965
 Sum of electronic and thermal Energies=              -460.389980
 Sum of electronic and thermal Enthalpies=            -460.389036
 Sum of electronic and thermal Free Energies=         -460.432075
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  105.005             34.185             90.583
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             40.502
 Rotational               0.889              2.981             28.628
 Vibrational            103.228             28.223             21.454
 Vibration     1          0.603              1.951              3.513
 Vibration     2          0.633              1.856              2.241
 Vibration     3          0.644              1.821              2.018
 Vibration     4          0.652              1.795              1.877
 Vibration     5          0.667              1.749              1.676
 Vibration     6          0.669              1.745              1.657
 Vibration     7          0.692              1.674              1.418
 Vibration     8          0.723              1.587              1.192
 Vibration     9          0.733              1.558              1.129
 Vibration    10          0.754              1.501              1.018
 Vibration    11          0.867              1.223              0.628
 Vibration    12          0.903              1.144              0.548
 Vibration    13          0.919              1.112              0.518
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.247195D-57        -57.606960       -132.644927
 Total V=0       0.169699D+16         15.229678         35.067631
 Vib (Bot)       0.105276D-70        -70.977673       -163.432131
 Vib (Bot)    1  0.211618D+01          0.325552          0.749611
 Vib (Bot)    2  0.106166D+01          0.025984          0.059829
 Vib (Bot)    3  0.931674D+00         -0.030736         -0.070772
 Vib (Bot)    4  0.855337D+00         -0.067863         -0.156259
 Vib (Bot)    5  0.753788D+00         -0.122751         -0.282645
 Vib (Bot)    6  0.744748D+00         -0.127991         -0.294709
 Vib (Bot)    7  0.634602D+00         -0.197499         -0.454757
 Vib (Bot)    8  0.537846D+00         -0.269342         -0.620183
 Vib (Bot)    9  0.511972D+00         -0.290754         -0.669486
 Vib (Bot)   10  0.467256D+00         -0.330446         -0.760879
 Vib (Bot)   11  0.317437D+00         -0.498343         -1.147477
 Vib (Bot)   12  0.286982D+00         -0.542146         -1.248337
 Vib (Bot)   13  0.275345D+00         -0.560123         -1.289731
 Vib (V=0)       0.722713D+02          1.858966          4.280426
 Vib (V=0)    1  0.267444D+01          0.427233          0.983741
 Vib (V=0)    2  0.167350D+01          0.223627          0.514920
 Vib (V=0)    3  0.155736D+01          0.192390          0.442994
 Vib (V=0)    4  0.149076D+01          0.173407          0.399285
 Vib (V=0)    5  0.140454D+01          0.147535          0.339711
 Vib (V=0)    6  0.139702D+01          0.145203          0.334343
 Vib (V=0)    7  0.130791D+01          0.116578          0.268431
 Vib (V=0)    8  0.123436D+01          0.091440          0.210549
 Vib (V=0)    9  0.121562D+01          0.084799          0.195256
 Vib (V=0)   10  0.118434D+01          0.073478          0.169190
 Vib (V=0)   11  0.109226D+01          0.038324          0.088244
 Vib (V=0)   12  0.107651D+01          0.032016          0.073720
 Vib (V=0)   13  0.107080D+01          0.029709          0.068408
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.583021D+08          7.765685         17.881149
 Rotational      0.402743D+06          5.605028         12.906055
 
                                                          ROA calculations.
                                                             IR Spectrum
 
     3                33333333  2                                     1      1111111111111111 1 111                                  
     7                11100000  9                                     8      5554444433322211 1 0009998  8  7 6  555  333322221      
     2                22099543  4                                     4      2109831096154298 3 4206519  0  2 5  641  854065318  9   
     3                71490010  7                                     6      2273661057396631 0 9779045  9  2 1  382  584018039  7   
 
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 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000012239   -0.000009178    0.000003171
      2        6           0.000000981    0.000006489   -0.000000218
      3        6           0.000001909    0.000004565    0.000008661
      4        6          -0.000006395    0.000002771    0.000000441
      5        8           0.000009136   -0.000005550   -0.000001346
      6        8           0.000000887    0.000001750    0.000000212
      7        8           0.000000812    0.000002869   -0.000001188
      8        1           0.000002937    0.000000729    0.000000675
      9        1           0.000001086    0.000000457   -0.000001954
     10        1          -0.000004314    0.000004280    0.000002331
     11        1           0.000000390   -0.000002630    0.000000848
     12        6           0.000001448   -0.000005122   -0.000001887
     13        6           0.000001857   -0.000006042    0.000002440
     14        1           0.000004992    0.000004294    0.000000736
     15        1          -0.000004988    0.000002745   -0.000004991
     16        1          -0.000000877    0.000001391    0.000001122
     17        1           0.000001996    0.000000374   -0.000003987
     18        1          -0.000004236   -0.000002051   -0.000001834
     19        1           0.000004618   -0.000002138   -0.000003234
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000012239 RMS     0.000003964
 End of FrcOut F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.085645
 Property number 1 -- Alpha(-w,w) frequency  1    0.085645:
                 1             2             3 
      1   0.906633D+02 -0.422646D+01 -0.174391D+01
      2  -0.422646D+01  0.788896D+02  0.801091D+00
      3  -0.174391D+01  0.801091D+00  0.718330D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.085645:
                 1             2             3 
      1  -0.837321D+00 -0.140548D+01 -0.711272D+00
      2   0.349431D+01  0.814220D+00  0.336905D+02
      3  -0.135830D+02 -0.182324D+02 -0.169577D+00
 Property number 4 -- D-Q polarizability frequency  1    0.085645:
                 1             2             3 
      1   0.318854D+02  0.134181D+02  0.441912D+01
      2  -0.189515D+02 -0.656949D+01 -0.121546D+01
      3  -0.129339D+02 -0.684864D+01 -0.320366D+01
      4   0.324201D+01  0.478808D+02  0.481138D+00
      5   0.743065D+01  0.476771D+00  0.773726D+02
      6  -0.362761D+00  0.455366D+01 -0.285971D+01
 End of FrcOut F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    57 ND12= 1 LenFil=    2055:
 Frequencies=    0.085645
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.780127D+01 -0.254096D+01 -0.455346D+00 -0.155537D+01 -0.129916D+01
      2  -0.254096D+01  0.728273D+00  0.970514D-01 -0.129916D+01  0.391688D+00
      3  -0.455346D+00  0.970514D-01  0.255687D+00  0.169328D+00  0.666957D-01
                 6             7             8             9            10 
      1   0.169328D+00 -0.158495D+01  0.244171D-01  0.277579D+00 -0.339225D+01
      2   0.666957D-01  0.244171D-01 -0.555510D+00 -0.307092D+00  0.250448D+01
      3  -0.665841D+00  0.277579D+00 -0.307092D+00 -0.818346D+00 -0.125919D+01
                11            12            13            14            15 
      1   0.250448D+01 -0.125919D+01  0.290193D+01  0.498626D+00 -0.660684D-01
      2   0.692108D-01  0.453573D-01  0.498626D+00 -0.142106D+01 -0.279097D+00
      3   0.453573D-01 -0.722109D+00 -0.660684D-01 -0.279097D+00  0.194038D+01
                16            17            18            19            20 
      1  -0.751690D+00  0.659647D+00 -0.837544D+00  0.209147D+01 -0.184221D+01
      2   0.659647D+00 -0.993370D+00  0.747964D+00 -0.184221D+01  0.288125D+01
      3  -0.837544D+00  0.747964D+00  0.707797D+01  0.332670D+01  0.111112D+00
                21            22            23            24            25 
      1   0.332670D+01 -0.214788D+01  0.264986D+01 -0.165724D+00  0.371813D+01
      2   0.111112D+00  0.264986D+01  0.312910D+01  0.143780D+01 -0.354412D-01
      3  -0.590971D+00 -0.165724D+00  0.143780D+01 -0.187643D+01 -0.568708D+00
                26            27            28            29            30 
      1  -0.354412D-01 -0.568708D+00  0.227159D+01  0.323324D+00 -0.117463D+01
      2   0.108754D+01 -0.173325D+01  0.323324D+00 -0.274671D+01 -0.114868D+00
      3  -0.173325D+01 -0.622963D+01 -0.117463D+01 -0.114868D+00 -0.232844D+01
                31            32            33            34            35 
      1   0.923484D-01 -0.270019D+01  0.447877D+00 -0.102505D+01  0.228505D+00
      2  -0.270019D+01 -0.101585D+01 -0.133099D+01  0.228505D+00 -0.129676D+01
      3   0.447877D+00 -0.133099D+01  0.241081D+01 -0.168365D+01  0.365762D+01
                36            37            38            39            40 
      1  -0.168365D+01 -0.386603D+01 -0.219912D+01  0.322394D+00 -0.198882D+01
      2   0.365762D+01 -0.219912D+01 -0.813495D+00  0.303762D+00 -0.402522D+00
      3   0.371792D+01  0.322394D+00  0.303762D+00  0.593465D+00 -0.172753D+00
                41            42            43            44            45 
      1  -0.402522D+00 -0.172753D+00  0.698805D+00  0.197196D+00 -0.503950D+00
      2  -0.532921D+01  0.488345D+00  0.197196D+00  0.647433D+00 -0.145748D+01
      3   0.488345D+00 -0.878045D+00 -0.503950D+00 -0.145748D+01  0.598094D+00
                46            47            48            49            50 
      1  -0.171797D+02  0.261990D+01  0.919645D+00  0.197963D+01 -0.295430D+01
      2   0.261990D+01 -0.357769D+01 -0.185521D+00 -0.295430D+01  0.236585D+01
      3   0.919645D+00 -0.185521D+00 -0.211944D+01 -0.145749D+00  0.330438D+00
                51            52            53            54            55 
      1  -0.145749D+00  0.212672D+01 -0.216112D+00 -0.355243D+01  0.387660D+01
      2   0.330438D+00 -0.216112D+00  0.677706D+00  0.796928D+00 -0.337593D+00
      3   0.790239D+00 -0.355243D+01  0.796928D+00  0.123533D+01  0.887133D-01
                56            57            58            59            60 
      1  -0.337593D+00  0.887133D-01 -0.193129D+00 -0.377862D-01  0.314675D+00
      2   0.338396D+01  0.233862D+00 -0.377862D-01  0.619638D+01 -0.352190D+00
      3   0.233862D+00  0.105118D+01  0.314675D+00 -0.352190D+00 -0.366726D+00
                61            62            63            64            65 
      1  -0.662229D+00 -0.133170D-02  0.404032D+00  0.883638D+00 -0.368863D+00
      2  -0.133170D-02  0.130850D+00  0.103879D+01 -0.368863D+00 -0.929884D-01
      3   0.404032D+00  0.103879D+01 -0.280423D+00 -0.105251D+01  0.644973D-01
                66            67            68            69            70 
      1  -0.105251D+01 -0.504553D+00 -0.202894D+00  0.444870D-01 -0.182664D+01
      2   0.644973D-01 -0.202894D+00  0.455034D+00 -0.122934D+01 -0.896038D-02
      3   0.355087D+00  0.444870D-01 -0.122934D+01 -0.197684D+00  0.150565D+00
                71            72            73            74            75 
      1  -0.896038D-02  0.150565D+00  0.169626D+01 -0.165808D+01  0.112955D+01
      2  -0.170498D+01  0.392848D+00 -0.165808D+01  0.233930D+01 -0.706371D+00
      3   0.392848D+00 -0.912841D+01  0.112955D+01 -0.706371D+00  0.108086D+01
                76            77            78            79            80 
      1  -0.148153D+01  0.190727D+01 -0.532430D+00  0.158625D+01 -0.947816D+00
      2   0.190727D+01 -0.529807D+01  0.184574D+01 -0.947816D+00  0.335245D+01
      3  -0.532430D+00  0.184574D+01 -0.176548D+01  0.120384D+01 -0.238945D+01
                81            82            83            84            85 
      1   0.120384D+01  0.675448D+00 -0.792720D+00 -0.126771D+01 -0.547391D+00
      2  -0.238945D+01 -0.792720D+00  0.812939D+00  0.497669D+00  0.961143D+00
      3   0.194680D+01 -0.126771D+01  0.497669D+00  0.101538D+01  0.232869D+00
                86            87            88            89            90 
      1   0.961143D+00  0.232869D+00 -0.216641D+01  0.487702D+00  0.139677D+01
      2  -0.241661D+01 -0.170754D+01  0.487702D+00 -0.297503D+01 -0.346124D+01
      3  -0.170754D+01 -0.182016D+01  0.139677D+01 -0.346124D+01 -0.626543D+01
                91            92            93            94            95 
      1  -0.469402D+01  0.209436D+01  0.445983D+00  0.145369D+01 -0.127584D+01
      2   0.209436D+01 -0.402062D+01 -0.286989D+00 -0.127584D+01  0.162283D+01
      3   0.445983D+00 -0.286989D+00 -0.108536D+01 -0.174422D+00  0.125242D+00
                96            97            98            99           100 
      1  -0.174422D+00  0.896302D+00 -0.318020D+00 -0.597845D+00  0.822486D-01
      2   0.125242D+00 -0.318020D+00  0.790773D+00  0.674896D+00  0.259375D+01
      3   0.540760D+00 -0.597845D+00  0.674896D+00  0.440118D+00 -0.418766D+01
               101           102           103           104           105 
      1   0.259375D+01 -0.418766D+01  0.281719D+01 -0.249115D+01  0.405583D+00
      2  -0.195943D+01  0.383500D+00 -0.249115D+01 -0.419817D+01 -0.236546D+01
      3   0.383500D+00  0.126027D+01  0.405583D+00 -0.236546D+01  0.192611D+01
               106           107           108           109           110 
      1  -0.378548D+01  0.239073D+00  0.123990D+01 -0.101872D+01  0.244381D+01
      2   0.239073D+00 -0.120635D+01  0.169365D+01  0.244381D+01 -0.286945D+01
      3   0.123990D+01  0.169365D+01  0.376078D+01 -0.312466D+01  0.269384D+00
               111           112           113           114           115 
      1  -0.312466D+01  0.272323D+01 -0.343713D+01  0.235010D+00 -0.335558D+01
      2   0.269384D+00 -0.343713D+01 -0.418653D+01 -0.928305D+00  0.280949D+00
      3   0.142551D+01  0.235010D+00 -0.928305D+00  0.172629D+01  0.645291D+00
               116           117           118           119           120 
      1   0.280949D+00  0.645291D+00 -0.383719D+01 -0.822482D+00  0.229212D+01
      2  -0.104570D+01  0.152849D+01 -0.822482D+00 -0.862277D+00  0.229549D+00
      3   0.152849D+01  0.635545D+01  0.229212D+01  0.229549D+00 -0.364341D+01
               121           122           123           124           125 
      1  -0.972185D+00 -0.504273D+00  0.337473D+00  0.201129D+01  0.199637D+00
      2  -0.504273D+00 -0.125910D+00  0.957506D+00  0.199637D+00  0.807508D+00
      3   0.337473D+00  0.957506D+00 -0.117299D+01 -0.199363D+01 -0.603941D+00
               126           127           128           129           130 
      1  -0.199363D+01  0.731766D+00  0.898719D+00  0.782549D+00  0.158371D+01
      2  -0.603941D+00  0.898719D+00  0.113732D+01  0.353809D+00  0.160755D+01
      3   0.348289D+01  0.782549D+00  0.353809D+00  0.237761D+00  0.825582D+00
               131           132           133           134           135 
      1   0.160755D+01  0.825582D+00  0.508231D+00  0.273203D+00  0.205704D+00
      2   0.646388D+01  0.226454D+01  0.273203D+00  0.122392D+01  0.109249D+01
      3   0.226454D+01  0.253831D+01  0.205704D+00  0.109249D+01  0.726161D+00
               136           137           138           139           140 
      1   0.476570D+01 -0.171852D+01  0.279990D+01 -0.250814D+01  0.174154D+01
      2  -0.171852D+01  0.173825D+01 -0.855524D+00  0.174154D+01 -0.151636D+01
      3   0.279990D+01 -0.855524D+00  0.259041D+01 -0.131578D+01  0.138866D+01
               141           142           143           144           145 
      1  -0.131578D+01  0.188005D+01 -0.650555D+00  0.160983D+01 -0.223368D+00
      2   0.138866D+01 -0.650555D+00  0.842634D+00 -0.106069D+01 -0.372459D+00
      3  -0.217811D+01  0.160983D+01 -0.106069D+01  0.203067D+01 -0.578435D+00
               146           147           148           149           150 
      1  -0.372459D+00 -0.578435D+00 -0.712598D+00  0.466400D+00  0.168782D+00
      2   0.410505D-01 -0.400637D-01  0.466400D+00 -0.447273D-01 -0.980707D+00
      3  -0.400637D-01 -0.573537D+00  0.168782D+00 -0.980707D+00 -0.115207D+01
               151           152           153           154           155 
      1  -0.170705D+01 -0.509027D-01  0.132065D+01  0.728861D+01 -0.226254D+01
      2  -0.509027D-01 -0.117505D+01 -0.617641D+00 -0.226254D+01  0.197626D+01
      3   0.132065D+01 -0.617641D+00 -0.865912D+01  0.790761D+00 -0.308265D+00
               156           157           158           159           160 
      1   0.790761D+00 -0.391078D+01  0.237251D+01 -0.191822D+00  0.252963D+01
      2  -0.308265D+00  0.237251D+01 -0.167494D+01  0.408214D+00 -0.525901D+00
      3   0.994308D+00 -0.191822D+00  0.408214D+00 -0.108800D+01  0.933906D+00
               161           162           163           164           165 
      1  -0.525901D+00  0.933906D+00  0.204672D+01  0.143721D+01  0.201824D+00
      2   0.826203D+00 -0.684066D+00  0.143721D+01  0.183484D+01 -0.919522D-01
      3  -0.684066D+00  0.361549D+00  0.201824D+00 -0.919522D-01  0.203352D+00
               166           167           168           169           170 
      1   0.297064D+01  0.310034D+01 -0.416921D+00  0.909680D+00  0.164712D+00
      2   0.310034D+01  0.660267D+01 -0.139563D+00  0.164712D+00  0.565734D+00
      3  -0.416921D+00 -0.139563D+00  0.128864D+01  0.349688D+00  0.691181D+00
               171 
      1   0.349688D+00
      2   0.691181D+00
      3  -0.352374D+00
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1  -0.101842D+01  0.362544D+01 -0.885655D+00  0.281062D+01  0.156314D+01
      2  -0.181427D+01 -0.290674D+01 -0.104432D+02 -0.210186D+01 -0.626017D+00
      3  -0.170340D+01  0.866245D+01  0.108700D+01  0.455586D+00 -0.332950D+01
                 6             7             8             9            10 
      1   0.436782D+01  0.646707D+00  0.119979D+02 -0.183002D+01  0.325072D+00
      2   0.255126D+01 -0.135312D+02 -0.289913D+01  0.352199D+01 -0.352656D+01
      3  -0.164079D+01  0.278993D+01 -0.563231D+01  0.272322D+00  0.132651D+01
                11            12            13            14            15 
      1  -0.912621D+00 -0.255341D+01 -0.187857D+01  0.808752D+00 -0.761364D+00
      2   0.215728D+01  0.143233D+01  0.379636D+01  0.334879D+00  0.329217D+01
      3  -0.260747D+01 -0.617332D+00  0.653612D+01 -0.833968D+00  0.111968D+01
                16            17            18            19            20 
      1  -0.109572D+01  0.231025D+01 -0.115003D+01 -0.629009D+00 -0.210978D+00
      2  -0.225514D+01  0.888828D+00 -0.451279D+01  0.791790D+01 -0.194068D+00
      3  -0.553065D+00  0.214313D+01 -0.191566D+01  0.261475D+01 -0.824685D+01
                21            22            23            24            25 
      1   0.725862D+00 -0.291823D+00  0.482313D+00 -0.584651D+01  0.432384D+00
      2   0.410166D+01 -0.797709D+00  0.176330D+01 -0.243933D+01 -0.517825D+01
      3  -0.126612D-01 -0.294752D-01 -0.562807D+01 -0.264821D+01  0.635713D+00
                26            27            28            29            30 
      1   0.245462D+01 -0.909952D+00 -0.622052D-01  0.198086D+01 -0.423768D+01
      2  -0.235394D+01 -0.425782D+01 -0.173777D+01  0.623072D+00 -0.236999D+01
      3  -0.219762D+01  0.177690D+01 -0.998649D+01  0.151140D+01  0.787355D+00
                31            32            33            34            35 
      1   0.296570D+01 -0.348112D+01  0.522800D+01 -0.287528D+01  0.119180D+02
      2  -0.257802D+00 -0.242828D+01  0.194247D+01 -0.618626D+01  0.465149D+01
      3   0.403820D+01  0.571219D+01  0.160295D+01  0.214051D+00  0.139754D+01
                36            37            38            39            40 
      1   0.607835D+01 -0.367024D+00 -0.148900D+01 -0.407389D+00  0.118663D+01
      2   0.270985D+01 -0.322691D+00  0.122923D+01  0.600122D+01  0.609546D+00
      3   0.127913D+01  0.951385D+01 -0.255572D+01 -0.102698D+01  0.113459D+02
                41            42            43            44            45 
      1   0.167010D+01 -0.651664D+01 -0.425246D+01 -0.181014D+01  0.176572D+01
      2  -0.382357D+00 -0.566207D+00 -0.303820D+01  0.356703D+01 -0.130360D+01
      3  -0.475908D+01 -0.827251D-01 -0.328695D+01  0.627868D+00 -0.264258D+00
                46            47            48            49            50 
      1   0.133939D+01 -0.957232D+00  0.146713D+01 -0.994003D+00 -0.303895D+00
      2  -0.299480D+01  0.309823D+00  0.147960D+02  0.105450D+01 -0.598736D+00
      3   0.857923D+01 -0.199625D+02 -0.615737D+00 -0.239638D+01  0.889095D+01
                51            52            53            54            55 
      1  -0.355795D+01 -0.172134D+01  0.617238D+00  0.600472D+00  0.125199D+01
      2  -0.211761D+01  0.468331D+01  0.608645D+00 -0.433764D+01 -0.338616D+00
      3   0.790206D+00 -0.481552D+00  0.436376D+01  0.278312D+01  0.127096D+02
                56            57            58            59            60 
      1  -0.122981D+01 -0.183058D+01  0.115521D+00 -0.330772D+01 -0.634404D+01
      2   0.827225D+00  0.116593D+01 -0.632870D+00 -0.668345D+00 -0.111809D+01
      3  -0.505608D+00 -0.881261D+00  0.576544D+01  0.378643D+01  0.160741D+00
                61            62            63            64            65 
      1  -0.749917D+00  0.175769D+01 -0.192229D+01  0.220650D+00 -0.114232D+00
      2  -0.358399D+01  0.355529D+00 -0.390316D-01  0.209908D+01 -0.304930D+00
      3  -0.127835D+01  0.129997D+00  0.178657D+01  0.615942D+00 -0.938986D+00
                66            67            68            69            70 
      1   0.265291D+00 -0.404826D+00  0.579541D+00  0.504535D+00 -0.484903D+00
      2  -0.239797D+00 -0.985208D+00  0.448260D+00 -0.452482D-01 -0.461392D+01
      3  -0.514798D+00  0.283337D+00  0.115803D+00 -0.358284D+00 -0.930128D+00
                71            72            73            74            75 
      1   0.380276D+01  0.425664D+01  0.269175D+01 -0.163513D+01  0.287579D+01
      2   0.275887D+00  0.326563D+01  0.807260D+00 -0.762472D+00  0.204697D+01
      3  -0.793392D+00  0.649581D+00 -0.270254D+01 -0.223380D-01 -0.177474D+01
                76            77            78            79            80 
      1  -0.179184D+01  0.425063D+01 -0.540296D+01  0.286816D+01 -0.360577D+01
      2   0.239588D+00  0.176363D+01 -0.199712D+01 -0.449205D-01 -0.217298D+01
      3   0.414900D+01 -0.617552D+00 -0.167450D+00 -0.381343D+01 -0.120349D+01
                81            82            83            84            85 
      1   0.550219D+01 -0.233585D+01  0.640432D-01  0.198958D+01 -0.204356D+00
      2   0.208970D+01  0.143594D+00 -0.198576D+00  0.703989D+00 -0.585051D+00
      3  -0.925577D+00 -0.133097D+01 -0.426591D+00  0.228546D+01  0.142661D+01
                86            87            88            89            90 
      1  -0.158150D+01 -0.405839D+01  0.308608D+01 -0.252370D+01 -0.112084D+02
      2  -0.753092D+00 -0.145119D+01 -0.227028D+01 -0.237808D+01 -0.428489D+01
      3  -0.103967D+01  0.458905D+00  0.534159D+01  0.110699D+01 -0.134838D+01
                91            92            93            94            95 
      1  -0.224563D+01  0.139927D+01  0.281104D+01  0.301373D+00 -0.880203D+00
      2  -0.307231D+00  0.131423D+00  0.181732D+01  0.108017D+00  0.116127D+00
      3  -0.132437D+02 -0.128282D+01  0.138694D+01  0.133154D+01 -0.280815D+01
                96            97            98            99           100 
      1  -0.132272D+01  0.927532D+00 -0.585544D+00 -0.123909D+01  0.574959D+01
      2  -0.692066D+00 -0.352763D+00 -0.760942D+00 -0.396565D+00 -0.585563D+01
      3  -0.977788D-01  0.216948D+01 -0.258381D+00 -0.589653D+00 -0.319249D+01
               101           102           103           104           105 
      1  -0.393135D+01 -0.237404D+00 -0.489474D+01 -0.832702D+01 -0.829967D+01
      2  -0.414461D+01  0.135693D+02 -0.433564D+01  0.126288D+01  0.178356D+01
      3   0.163869D+01 -0.206526D+01  0.644150D+01  0.510630D+01  0.298251D+01
               106           107           108           109           110 
      1   0.515162D+00 -0.195900D+01  0.303459D+01 -0.115853D+01  0.282314D+01
      2   0.652971D+01  0.161513D+01  0.152345D+01 -0.101686D+02  0.261822D+01
      3  -0.144245D+01  0.220047D+01 -0.184252D+01 -0.691287D+01  0.657661D+01
               111           112           113           114           115 
      1  -0.625105D+00  0.378933D+01  0.428339D+01 -0.166559D+01  0.253238D+00
      2   0.181523D+01  0.291263D+01 -0.542030D+01  0.454690D+01 -0.442913D+01
      3  -0.136533D+01  0.147506D+02  0.108181D+02  0.160506D+01 -0.187142D+01
               116           117           118           119           120 
      1   0.207611D+01 -0.329602D+01 -0.216765D+01 -0.290155D+01  0.845482D+00
      2   0.374415D+01  0.175513D+02  0.126181D+02  0.230686D+01 -0.614416D+01
      3   0.290421D+01 -0.394673D+01 -0.132698D+00 -0.818296D+00  0.321886D+00
               121           122           123           124           125 
      1  -0.128493D+01 -0.745031D+00  0.788455D+00  0.103644D+01  0.298088D+01
      2   0.285733D+01  0.205913D+01 -0.156168D+01 -0.796126D+01 -0.114695D+01
      3   0.118076D+01 -0.112634D+00 -0.901942D+00  0.206461D-01 -0.454756D-01
               126           127           128           129           130 
      1  -0.169826D+01  0.138854D+01  0.194356D+01  0.287046D+00  0.217562D+01
      2   0.667825D+01  0.281598D+00 -0.869831D+00  0.135956D+00 -0.232669D+01
      3   0.676236D-01 -0.759826D+00 -0.181396D+01 -0.457339D+00  0.104593D+01
               131           132           133           134           135 
      1   0.124486D+02  0.182741D+00  0.735285D+00  0.276444D+01  0.162738D+01
      2   0.629652D+00  0.269532D+01 -0.138397D+01  0.893363D+00  0.673949D+00
      3  -0.905024D+01 -0.250127D+01 -0.167758D+00 -0.159389D+01 -0.172138D+01
               136           137           138           139           140 
      1  -0.382821D+01  0.446922D+01 -0.111794D+01  0.318632D+01 -0.362456D+01
      2  -0.517915D+01  0.214216D+01  0.117143D+01  0.342453D+01 -0.117044D+01
      3   0.228004D+01 -0.445554D+01  0.151115D+01 -0.137563D+01  0.315163D+01
               141           142           143           144           145 
      1   0.116450D+01 -0.161429D+01  0.293422D+01 -0.197922D+01  0.507587D+00
      2  -0.150401D+01 -0.287210D+01 -0.129176D+00  0.438830D+00 -0.241060D+01
      3  -0.186813D+01  0.907323D+00 -0.178954D+01  0.176202D+01  0.896795D+00
               146           147           148           149           150 
      1   0.251025D+00  0.784933D-02 -0.212918D+00  0.660427D+00  0.275764D+00
      2  -0.415500D+00 -0.705249D+00 -0.804207D+00 -0.173129D+01 -0.272990D+01
      3  -0.815985D+00 -0.706244D-01 -0.240799D+00  0.291772D+00  0.215292D+01
               151           152           153           154           155 
      1  -0.399851D-01  0.412277D+01  0.256459D+01  0.176971D+01 -0.141408D+01
      2  -0.222128D+01 -0.189028D+01 -0.205318D+02  0.787562D+01 -0.304625D+01
      3   0.123944D+00  0.311868D+01  0.181222D+01  0.653286D+01 -0.784425D+01
               156           157           158           159           160 
      1   0.968976D+00 -0.154586D+01  0.101132D+01 -0.162536D+01  0.286032D+00
      2   0.553407D+01 -0.344638D+01  0.310167D+01 -0.436120D+01  0.294029D+01
      3   0.116795D+01 -0.502772D+01  0.574408D+01 -0.138712D+01  0.139840D+01
               161           162           163           164           165 
      1   0.193292D+00  0.871327D+00 -0.143175D+01 -0.176057D+01 -0.348887D+00
      2  -0.229438D+01  0.243540D+01  0.204207D+01  0.897839D+00  0.152936D+01
      3  -0.292999D+01  0.194659D+01 -0.299113D+01 -0.553793D+01  0.453866D+00
               166           167           168           169           170 
      1  -0.215661D+01 -0.590730D+01 -0.302899D+01 -0.665887D-01 -0.364969D-03
      2   0.127092D+01  0.229932D+01  0.377196D+01  0.434660D+00  0.154054D+01
      3  -0.434582D+01 -0.175531D+02 -0.905127D-01  0.224037D+00 -0.154854D+01
               171 
      1  -0.667558D+00
      2  -0.352909D+00
      3  -0.158191D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1  -0.511010D+02  0.120135D+01  0.105713D+01  0.133681D+02  0.895555D+01
      2   0.287527D+02  0.310833D+01 -0.362674D+01 -0.921281D+01 -0.117763D+02
      3   0.223482D+02 -0.430968D+01  0.256961D+01 -0.415529D+01  0.282079D+01
      4   0.102560D+02 -0.131501D+02 -0.131434D+00 -0.307975D+00  0.661357D+01
      5   0.265911D+01  0.444658D+00 -0.146497D+02 -0.107937D+01  0.509346D+00
      6  -0.139345D+00 -0.305743D+00  0.420218D+01 -0.279412D+00 -0.119536D-01
                 6             7             8             9            10 
      1  -0.250569D+01  0.948438D+01 -0.217633D+01 -0.666263D+01 -0.191136D+01
      2   0.846539D+00 -0.692566D+01  0.234883D+00 -0.345475D+01  0.563896D+01
      3   0.165915D+01 -0.255872D+01  0.194144D+01  0.101174D+02 -0.372760D+01
      4   0.721065D+00 -0.564431D+00  0.338804D+01  0.133853D+01 -0.236887D+01
      5   0.836241D+01  0.406400D+01  0.514508D-01  0.647776D+01 -0.165040D+01
      6  -0.482718D+01  0.774620D+00  0.221979D+01  0.133883D+01 -0.443744D+00
                11            12            13            14            15 
      1  -0.174291D+01 -0.944824D+00  0.655713D+01  0.762741D+00  0.166842D+01
      2   0.321965D+01 -0.131612D+00 -0.317736D+01 -0.632027D+01  0.502310D+01
      3  -0.147674D+01  0.107644D+01 -0.337977D+01  0.555753D+01 -0.669152D+01
      4   0.296251D-01 -0.175577D+00 -0.430736D+01  0.132280D+01 -0.125578D+01
      5  -0.180788D+01  0.752683D+00 -0.237874D+01 -0.172788D+00  0.363951D+01
      6  -0.148570D+01  0.208218D+01 -0.103525D+01  0.472234D+00 -0.280144D+01
                16            17            18            19            20 
      1  -0.647757D+01  0.633928D+00  0.137535D+02 -0.262896D+01 -0.278631D+01
      2   0.212517D+01 -0.370335D+01  0.143052D+02 -0.393278D+01 -0.154921D+01
      3   0.435241D+01  0.306943D+01 -0.280587D+02  0.656174D+01  0.433552D+01
      4  -0.162637D+01 -0.544021D+00 -0.273978D+01 -0.346892D+01  0.453295D+01
      5   0.343763D+00 -0.942123D+00 -0.132988D+01  0.130890D+02  0.161718D+01
      6  -0.287915D+01  0.824294D+00  0.664259D+01  0.541473D+00  0.224407D+01
                21            22            23            24            25 
      1   0.927116D+01 -0.788482D+01  0.101543D+02  0.168743D+01  0.135300D+02
      2  -0.423623D+01  0.451907D+01 -0.946189D+01 -0.523793D-01 -0.558766D+01
      3  -0.503494D+01  0.336575D+01 -0.692433D+00 -0.163505D+01 -0.794237D+01
      4   0.452054D+00  0.822693D+01  0.677358D+01  0.164216D+01  0.722974D+00
      5  -0.216786D+01  0.143355D+01  0.150536D+01 -0.473697D+01 -0.258144D+01
      6  -0.235922D+01  0.145163D+01 -0.253610D+01  0.375492D+01 -0.251381D+01
                26            27            28            29            30 
      1   0.643045D+00 -0.496617D+01 -0.150051D+01 -0.796985D+01 -0.306719D+01
      2   0.504670D+00  0.491540D+01  0.125448D+01  0.126799D+02 -0.108803D+01
      3  -0.114771D+01  0.507699D-01  0.246032D+00 -0.471007D+01  0.415522D+01
      4   0.132788D+01 -0.510691D+01 -0.377831D+01 -0.137579D+02  0.243682D+01
      5  -0.455495D+01 -0.124453D+02 -0.411842D+01  0.111677D+01 -0.661866D+01
      6   0.292632D+01 -0.155810D+01  0.108884D+01 -0.101558D+01  0.943121D+01
                31            32            33            34            35 
      1  -0.464607D+01 -0.226159D+01  0.231199D+00 -0.249973D+01  0.112711D+01
      2   0.775544D+01  0.267840D+01  0.643091D+01 -0.211458D+01  0.756308D+01
      3  -0.310937D+01 -0.416813D+00 -0.666211D+01  0.461431D+01 -0.869019D+01
      4  -0.681629D+01  0.549241D+01 -0.282847D+01  0.230246D+01 -0.249346D+01
      5   0.493490D+00 -0.158046D+01  0.411830D+01 -0.439373D+01  0.792177D+01
      6  -0.291974D+01  0.804550D+01 -0.119436D+02  0.897017D+01 -0.172235D+02
                36            37            38            39            40 
      1   0.118176D+02  0.659052D+01  0.346894D+01  0.918725D+00 -0.280054D+01
      2  -0.978355D+01  0.512480D+00 -0.137292D+01  0.690772D+00  0.374683D+01
      3  -0.203410D+01 -0.710300D+01 -0.209602D+01 -0.160950D+01 -0.946294D+00
      4   0.108488D+02  0.104761D+02  0.181555D+02 -0.928778D+00  0.111056D+02
      5   0.724039D+01  0.139525D+01  0.411729D+00  0.894406D+01  0.632473D+00
      6  -0.125530D+02  0.399901D+00 -0.122063D+01 -0.107341D+01  0.523064D+00
                41            42            43            44            45 
      1  -0.161618D+02  0.129394D+01 -0.519063D+00  0.679368D+00 -0.481188D+01
      2   0.264078D+02 -0.857480D+00  0.608010D+00 -0.353551D+00  0.307987D+01
      3  -0.102460D+02 -0.436459D+00 -0.889464D-01 -0.325816D+00  0.173201D+01
      4   0.904328D+01 -0.811280D+00 -0.126853D+01 -0.148931D+01  0.532119D+01
      5   0.973299D+00 -0.228016D+01  0.328891D+01  0.378742D+01 -0.165872D+01
      6  -0.385823D+00  0.103056D+02  0.158735D+01  0.902428D+01 -0.201331D+01
                46            47            48            49            50 
      1   0.986370D+02 -0.971978D+01 -0.354961D+01 -0.113939D+02  0.803011D+01
      2  -0.562525D+02  0.533635D+01  0.297724D+01  0.672403D+01 -0.141340D+00
      3  -0.423844D+02  0.438343D+01  0.572371D+00  0.466983D+01 -0.788877D+01
      4  -0.783787D+01  0.234167D+02  0.657766D+00  0.206719D+02 -0.829071D+01
      5  -0.242067D+01  0.330907D+00  0.244614D+02  0.106524D+01 -0.114168D+01
      6   0.304404D+00  0.539529D+00 -0.238498D+01 -0.676169D+00 -0.338866D+00
                51            52            53            54            55 
      1   0.958100D+00 -0.899840D+01  0.138161D+01  0.125884D+02 -0.110386D+01
      2  -0.471776D+00  0.634916D+01 -0.185510D+00 -0.114995D+02 -0.104961D+01
      3  -0.486324D+00  0.264924D+01 -0.119610D+01 -0.108890D+01  0.215347D+01
      4  -0.215839D+01  0.130638D+01 -0.340713D+01 -0.142700D+01  0.154293D+02
      5  -0.489343D+01  0.235888D+02 -0.369730D+01 -0.745156D+01  0.629722D+00
      6   0.509710D+01 -0.318057D+00  0.445475D+01  0.465342D-02 -0.167058D+01
                56            57            58            59            60 
      1  -0.331897D+01  0.700202D+00 -0.248902D+01 -0.236298D+02 -0.137346D+01
      2   0.755704D+01  0.831642D+00  0.187878D+01  0.373203D+02 -0.371005D+01
      3  -0.423807D+01 -0.153184D+01  0.610237D+00 -0.136906D+02  0.508351D+01
      4  -0.426324D+01 -0.165484D+01  0.502430D+01 -0.338081D+01  0.131759D+01
      5  -0.104930D+01  0.281757D+01  0.575375D+00  0.263745D+00 -0.244335D+01
      6   0.597953D+00  0.176939D+01  0.133847D+01 -0.241860D+01  0.103548D+02
                61            62            63            64            65 
      1   0.319100D+00 -0.766664D+00 -0.677821D+01 -0.487094D+00  0.868203D+00
      2   0.433727D+00  0.321899D+01  0.116872D+01 -0.387820D+01 -0.400774D+00
      3  -0.752827D+00 -0.245232D+01  0.560949D+01  0.436530D+01 -0.467429D+00
      4  -0.132278D+01  0.141022D+01  0.512002D+00  0.111428D+01  0.187803D+01
      5   0.279659D+01 -0.103332D+01  0.257261D+00  0.352191D+00 -0.257286D+00
      6   0.102702D+01  0.868048D+01  0.194135D+00 -0.137611D+01  0.160601D+00
                66            67            68            69            70 
      1   0.626461D+00 -0.842762D-01 -0.368993D+01  0.812197D+00  0.176753D+01
      2   0.107301D+00  0.495218D+00  0.502588D+00 -0.317321D+01  0.319305D+00
      3  -0.733762D+00 -0.410941D+00  0.318734D+01  0.236101D+01 -0.208683D+01
      4  -0.147417D+01  0.175906D+01 -0.228495D-01  0.550710D+00 -0.145219D+01
      5   0.626769D+01  0.388958D+00  0.281488D+00  0.806050D-01  0.569640D+01
      6   0.798770D-01  0.153443D+00 -0.178313D+01  0.624611D+01  0.721596D+00
                71            72            73            74            75 
      1   0.321591D+01 -0.204637D+02  0.776802D+00  0.293345D+01 -0.361211D+00
      2  -0.281789D+01 -0.192770D+02  0.428720D+01 -0.908320D+01  0.186237D+01
      3  -0.398015D+00  0.397407D+02 -0.506400D+01  0.614974D+01 -0.150116D+01
      4   0.150563D+01  0.156979D+01 -0.921162D+01  0.127317D+02 -0.548592D+01
      5   0.186598D+00  0.371502D+01  0.333667D+01 -0.299065D+01  0.390160D+01
      6   0.615109D+01 -0.110451D+02 -0.559249D+01  0.429711D+01 -0.484189D+01
                76            77            78            79            80 
      1   0.358289D+01 -0.142166D+02  0.486808D+01 -0.326360D+00  0.856619D+01
      2  -0.786923D+01  0.267476D+02 -0.871670D+01  0.220874D+01 -0.146289D+02
      3   0.428633D+01 -0.125310D+02  0.384863D+01 -0.188238D+01  0.606272D+01
      4   0.961312D+01 -0.137686D+02  0.477399D+01 -0.735923D+01  0.827902D+01
      5  -0.229211D+01  0.352447D+01 -0.345560D+01  0.426048D+01 -0.483261D+01
      6   0.327230D+01 -0.118216D+02  0.100463D+02 -0.566787D+01  0.138335D+02
                81            82            83            84            85 
      1  -0.748848D+01 -0.666077D+00  0.121467D+01  0.170671D+00  0.222053D+01
      2   0.702582D+01  0.147676D+00 -0.252029D+01  0.320614D+00 -0.332040D+01
      3   0.462655D+00  0.518401D+00  0.130562D+01 -0.491285D+00  0.109987D+01
      4  -0.673141D+01 -0.337853D+01  0.647030D+01  0.493451D+01  0.454160D+01
      5   0.431696D+01 -0.310767D+01  0.279028D+01  0.612955D+01  0.150257D+01
      6  -0.103863D+02  0.544862D+01 -0.229614D+01 -0.422912D+01 -0.178614D+01
                86            87            88            89            90 
      1  -0.887988D+01 -0.656253D+01  0.120365D+01 -0.112591D+02 -0.162809D+02
      2   0.103419D+02  0.584721D+01  0.108061D+01  0.880065D+01  0.295404D+01
      3  -0.146201D+01  0.715317D+00 -0.228425D+01  0.245844D+01  0.133268D+02
      4  -0.537998D+01 -0.244455D+01  0.634947D+01 -0.556641D+01 -0.721319D+01
      5  -0.279465D+01 -0.289435D+01  0.725864D+01 -0.581919D+01 -0.100505D+02
      6   0.999391D+01  0.118480D+02 -0.619764D+01  0.184356D+02  0.258997D+02
                91            92            93            94            95 
      1   0.670318D+01  0.286964D+01 -0.835762D+00 -0.663461D+00 -0.819827D+00
      2   0.274886D+01 -0.109718D+02 -0.783544D+00 -0.326937D+01  0.610520D+01
      3  -0.945204D+01  0.810221D+01  0.161931D+01  0.393283D+01 -0.528537D+01
      4  -0.212293D+02  0.164109D+02  0.238328D+01  0.790374D+01 -0.691640D+01
      5  -0.647740D+00  0.563800D+00  0.219734D+01  0.135059D+00 -0.491032D+00
      6   0.206094D+01 -0.456412D+00 -0.400579D+01 -0.632622D+00  0.432292D+00
                96            97            98            99           100 
      1   0.612308D-01 -0.358245D+00 -0.110011D+01 -0.617844D+00  0.481127D+01
      2   0.334457D+00 -0.703577D+00  0.199101D+01  0.316685D+00  0.820876D+01
      3  -0.395688D+00  0.106182D+01 -0.890899D+00  0.301158D+00 -0.130200D+02
      4  -0.859363D+00  0.314418D+01 -0.228890D+01 -0.309895D+01  0.817506D+01
      5  -0.933962D+00  0.308764D+01 -0.204241D+01 -0.839824D+00 -0.967146D+01
      6   0.219657D+01 -0.274849D+01  0.356345D+01  0.184445D+01  0.893245D+01
               101           102           103           104           105 
      1   0.858215D+01 -0.141369D+02  0.108729D+02 -0.122362D+01  0.144638D+01
      2  -0.603228D+01  0.289780D+01 -0.885996D+01 -0.234908D+00 -0.763197D+01
      3  -0.254987D+01  0.112391D+02 -0.201294D+01  0.145852D+01  0.618560D+01
      4  -0.537605D+01  0.296798D+01 -0.796924D+01 -0.109612D+02 -0.745340D+01
      5   0.919207D+01 -0.116231D+02  0.997002D+01 -0.118775D+02  0.577107D+01
      6  -0.705117D+01  0.176791D+01 -0.938424D+01 -0.125383D+02 -0.708335D+01
               106           107           108           109           110 
      1  -0.129522D+02 -0.254195D-01 -0.386889D+01 -0.998468D+01  0.156515D+02
      2   0.220651D+01 -0.611717D+01 -0.671501D+01  0.171808D+00 -0.897890D+01
      3   0.107457D+02  0.614259D+01  0.105839D+02  0.981287D+01 -0.667260D+01
      4   0.209842D+01 -0.438954D+01  0.531687D+01  0.153680D+02 -0.151099D+02
      5  -0.986334D+01  0.503563D+01  0.125732D+02 -0.167671D+02 -0.643438D+00
      6   0.215817D+01 -0.492742D+01  0.709106D+01 -0.377628D+01  0.282332D+01
               111           112           113           114           115 
      1  -0.146748D+02  0.202302D+02 -0.146451D+02  0.423363D+01 -0.193816D+02
      2   0.891688D+01 -0.140702D+02  0.240432D+00  0.455700D+00  0.825056D+01
      3   0.575790D+01 -0.615996D+01  0.144047D+02 -0.468933D+01  0.111310D+02
      4   0.131523D+01 -0.214168D+02 -0.216604D+02 -0.375096D+01  0.237949D+01
      5   0.823118D+01 -0.588003D+00 -0.231644D+01  0.672401D+01  0.644876D+01
      6   0.395730D+00  0.433552D+01  0.484841D+01  0.164819D+01  0.822250D+00
               116           117           118           119           120 
      1   0.502411D+01  0.145118D+02 -0.726579D+01 -0.219319D+01  0.129493D+02
      2  -0.109462D+01  0.639946D+01 -0.285890D+01  0.493803D+00  0.533966D+01
      3  -0.392949D+01 -0.209113D+02  0.101247D+02  0.169939D+01 -0.182889D+02
      4  -0.599969D+01  0.759824D+01 -0.121263D+01  0.957795D+00  0.244879D+00
      5   0.645028D+01  0.224190D+02 -0.107489D+02 -0.263874D+01  0.614200D+01
      6   0.170958D+01 -0.229697D+01 -0.285501D+01 -0.410082D+01  0.138596D+01
               121           122           123           124           125 
      1  -0.306816D+01 -0.313279D+01  0.311328D+01  0.887415D+01  0.179088D+01
      2   0.118500D+01  0.529272D+00  0.198997D+01  0.277904D+01  0.143953D+01
      3   0.188316D+01  0.260352D+01 -0.510325D+01 -0.116532D+02 -0.323042D+01
      4   0.195616D+01  0.107274D+01  0.864490D+00  0.459709D+00  0.555340D+00
      5  -0.300818D+01 -0.302409D+00 -0.491635D+00  0.769466D+01  0.284780D+00
      6  -0.235941D+01 -0.118325D+01  0.552280D+01  0.127470D+01  0.474242D+01
               126           127           128           129           130 
      1  -0.135306D+02  0.136036D+01  0.131624D+01  0.178418D+01  0.226926D+01
      2  -0.724091D+01 -0.724032D+00  0.588045D+00 -0.974910D+00 -0.153847D+00
      3   0.207715D+02 -0.636330D+00 -0.190428D+01 -0.809274D+00 -0.211542D+01
      4  -0.951031D+00  0.384790D+01  0.736996D+01  0.170012D+01  0.935453D+01
      5  -0.483630D+01  0.424942D+01  0.333759D+01  0.494548D+01  0.638390D+01
      6  -0.250714D+01  0.240979D+01  0.439303D+01  0.167766D+01  0.639376D+01
               131           132           133           134           135 
      1  -0.857540D+01 -0.631653D+01  0.685505D+00 -0.393369D+01 -0.370924D+01
      2   0.128671D+02 -0.588818D+00 -0.816262D+00  0.127889D+00  0.378401D+00
      3  -0.429167D+01  0.690535D+01  0.130757D+00  0.380580D+01  0.333084D+01
      4   0.186613D+02  0.697961D+01  0.589520D+00  0.346029D+01  0.288197D+01
      5   0.925114D+01  0.797149D+01  0.374279D+01  0.341120D+01  0.219778D+01
      6   0.234323D+02  0.127096D+02  0.142433D+01  0.913163D+01  0.549500D+01
               136           137           138           139           140 
      1   0.180963D+02 -0.512400D+01  0.494533D+01 -0.760408D+01  0.192111D+01
      2  -0.160798D+02  0.387942D+01 -0.106580D+02  0.615053D+01 -0.115144D+01
      3  -0.201643D+01  0.124458D+01  0.571265D+01  0.145356D+01 -0.769675D+00
      4  -0.791193D+01  0.807482D+01 -0.372838D+01  0.840573D+01 -0.719051D+01
      5   0.238152D+02 -0.825205D+01  0.189902D+02 -0.120330D+02  0.894321D+01
      6  -0.701441D+01  0.743058D+01 -0.449260D+01  0.733309D+01 -0.684329D+01
               141           142           143           144           145 
      1   0.402854D+00  0.364749D+01  0.357071D+00  0.347760D+00 -0.302225D+00
      2   0.587640D+01 -0.746332D+01  0.337555D+01 -0.865834D+01 -0.180273D+01
      3  -0.627925D+01  0.381583D+01 -0.373262D+01  0.831058D+01  0.210495D+01
      4   0.530855D+01 -0.248908D+01  0.323235D+01 -0.402469D+01 -0.194115D+01
      5  -0.104826D+02  0.139599D+02 -0.580603D+01  0.128111D+02 -0.151225D+01
      6   0.718348D+01 -0.372798D+01  0.508034D+01 -0.550768D+01  0.647802D+00
               146           147           148           149           150 
      1  -0.229655D+01 -0.446343D+01 -0.380734D+01 -0.716330D+00 -0.192817D+01
      2   0.129667D+01  0.127026D+01  0.265091D+01 -0.512826D+00 -0.165801D+01
      3   0.999876D+00  0.319317D+01  0.115643D+01  0.122916D+01  0.358617D+01
      4   0.164930D+01 -0.150293D+00  0.377346D+01  0.160865D+00 -0.407129D+01
      5   0.556049D+00  0.371671D+01  0.191115D+01 -0.375122D+01 -0.481664D+01
      6   0.526983D+00  0.696662D-01 -0.930316D+00  0.134962D+01  0.570544D+01
               151           152           153           154           155 
      1  -0.671966D+01 -0.167716D+01 -0.146388D+02  0.494541D+02 -0.147533D+02
      2   0.657397D+01 -0.852167D+00 -0.181767D+02 -0.230498D+02  0.603122D+01
      3   0.145688D+00  0.252933D+01  0.328155D+02 -0.264043D+02  0.872207D+01
      4  -0.546528D+00 -0.536179D+01 -0.341901D+01 -0.160053D+02  0.144652D+02
      5   0.120606D+02 -0.266610D+01 -0.370375D+02  0.165945D-02 -0.284938D+00
      6   0.179115D+00  0.619158D+01  0.433971D+00  0.251341D+01 -0.240807D+01
               156           157           158           159           160 
      1   0.596680D+01 -0.235026D+02  0.114935D+02 -0.213368D+01  0.151649D+02
      2  -0.202241D+01  0.101545D+02 -0.149777D+01 -0.331688D+00 -0.675320D+01
      3  -0.394439D+01  0.133481D+02 -0.999569D+01  0.246537D+01 -0.841168D+01
      4  -0.205319D+01  0.174459D+02 -0.120524D+02  0.259159D+01 -0.415171D+01
      5   0.732693D+01  0.914988D+00  0.100033D+01 -0.648269D+01  0.662130D+01
      6  -0.310877D+00 -0.237332D+01  0.102612D+01  0.126144D+01 -0.571314D+00
               161           162           163           164           165 
      1  -0.335515D+01  0.415825D+01  0.114065D+02  0.616342D+01  0.131857D+01
      2   0.677599D+00 -0.376439D+01 -0.253674D+01 -0.463376D+00 -0.530466D+00
      3   0.267755D+01 -0.393854D+00 -0.886977D+01 -0.570005D+01 -0.788108D+00
      4   0.536377D+01 -0.424016D+01  0.945136D+01  0.144040D+02 -0.508962D+00
      5  -0.395271D+01  0.328692D+01 -0.627548D+00 -0.163565D+01  0.206794D+01
      6   0.674098D+00 -0.351742D+00 -0.147966D+01 -0.267291D+01  0.836117D+00
               166           167           168           169           170 
      1   0.116608D+02  0.404223D+01 -0.490743D+00  0.471871D+01  0.340328D+00
      2  -0.962340D+00  0.125424D+02  0.145591D+01 -0.140794D+01  0.128527D+01
      3  -0.106985D+02 -0.165846D+02 -0.965164D+00 -0.331077D+01 -0.162560D+01
      4   0.216989D+02  0.362568D+02 -0.860195D+00  0.142824D+01  0.301772D+01
      5  -0.402735D+01 -0.182422D+01  0.724396D+01  0.258860D+01  0.399116D+01
      6  -0.416857D+01 -0.893848D+01  0.460822D+01  0.145851D+01  0.339738D+01
               171 
      1  -0.124872D+01
      2   0.137810D+00
      3   0.111091D+01
      4   0.356476D+01
      5  -0.138973D+01
      6   0.761331D-01
 Leave Link  716 at Sat Jul 24 18:08:19 2021, MaxMem= 16106127360 cpu:               0.8 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l9999.exe)
 AllDun F.D. properties on file 20721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.085645
 Property number 1 -- Alpha(-w,w) frequency  1    0.085645:
                 1             2             3 
      1   0.906633D+02 -0.422646D+01 -0.174391D+01
      2  -0.422646D+01  0.788896D+02  0.801091D+00
      3  -0.174391D+01  0.801091D+00  0.718330D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.085645:
                 1             2             3 
      1  -0.837321D+00 -0.140548D+01 -0.711272D+00
      2   0.349431D+01  0.814220D+00  0.336905D+02
      3  -0.135830D+02 -0.182324D+02 -0.169577D+00
 Property number 4 -- D-Q polarizability frequency  1    0.085645:
                 1             2             3 
      1   0.318854D+02  0.134181D+02  0.441912D+01
      2  -0.189515D+02 -0.656949D+01 -0.121546D+01
      3  -0.129339D+02 -0.684864D+01 -0.320366D+01
      4   0.324201D+01  0.478808D+02  0.481138D+00
      5   0.743065D+01  0.476771D+00  0.773726D+02
      6  -0.362761D+00  0.455366D+01 -0.285971D+01
 AllDun F.D. properties on file 20722 Mask=       B NFrqRd=     1 NDeriv=    57 ND12= 1 LenFil=    2055:
 Frequencies=    0.085645
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.780127D+01 -0.254096D+01 -0.455346D+00 -0.155537D+01 -0.129916D+01
      2  -0.254096D+01  0.728273D+00  0.970514D-01 -0.129916D+01  0.391688D+00
      3  -0.455346D+00  0.970514D-01  0.255687D+00  0.169328D+00  0.666957D-01
                 6             7             8             9            10 
      1   0.169328D+00 -0.158495D+01  0.244171D-01  0.277579D+00 -0.339225D+01
      2   0.666957D-01  0.244171D-01 -0.555510D+00 -0.307092D+00  0.250448D+01
      3  -0.665841D+00  0.277579D+00 -0.307092D+00 -0.818346D+00 -0.125919D+01
                11            12            13            14            15 
      1   0.250448D+01 -0.125919D+01  0.290193D+01  0.498626D+00 -0.660684D-01
      2   0.692108D-01  0.453573D-01  0.498626D+00 -0.142106D+01 -0.279097D+00
      3   0.453573D-01 -0.722109D+00 -0.660684D-01 -0.279097D+00  0.194038D+01
                16            17            18            19            20 
      1  -0.751690D+00  0.659647D+00 -0.837544D+00  0.209147D+01 -0.184221D+01
      2   0.659647D+00 -0.993370D+00  0.747964D+00 -0.184221D+01  0.288125D+01
      3  -0.837544D+00  0.747964D+00  0.707797D+01  0.332670D+01  0.111112D+00
                21            22            23            24            25 
      1   0.332670D+01 -0.214788D+01  0.264986D+01 -0.165724D+00  0.371813D+01
      2   0.111112D+00  0.264986D+01  0.312910D+01  0.143780D+01 -0.354412D-01
      3  -0.590971D+00 -0.165724D+00  0.143780D+01 -0.187643D+01 -0.568708D+00
                26            27            28            29            30 
      1  -0.354412D-01 -0.568708D+00  0.227159D+01  0.323324D+00 -0.117463D+01
      2   0.108754D+01 -0.173325D+01  0.323324D+00 -0.274671D+01 -0.114868D+00
      3  -0.173325D+01 -0.622963D+01 -0.117463D+01 -0.114868D+00 -0.232844D+01
                31            32            33            34            35 
      1   0.923484D-01 -0.270019D+01  0.447877D+00 -0.102505D+01  0.228505D+00
      2  -0.270019D+01 -0.101585D+01 -0.133099D+01  0.228505D+00 -0.129676D+01
      3   0.447877D+00 -0.133099D+01  0.241081D+01 -0.168365D+01  0.365762D+01
                36            37            38            39            40 
      1  -0.168365D+01 -0.386603D+01 -0.219912D+01  0.322394D+00 -0.198882D+01
      2   0.365762D+01 -0.219912D+01 -0.813495D+00  0.303762D+00 -0.402522D+00
      3   0.371792D+01  0.322394D+00  0.303762D+00  0.593465D+00 -0.172753D+00
                41            42            43            44            45 
      1  -0.402522D+00 -0.172753D+00  0.698805D+00  0.197196D+00 -0.503950D+00
      2  -0.532921D+01  0.488345D+00  0.197196D+00  0.647433D+00 -0.145748D+01
      3   0.488345D+00 -0.878045D+00 -0.503950D+00 -0.145748D+01  0.598094D+00
                46            47            48            49            50 
      1  -0.171797D+02  0.261990D+01  0.919645D+00  0.197963D+01 -0.295430D+01
      2   0.261990D+01 -0.357769D+01 -0.185521D+00 -0.295430D+01  0.236585D+01
      3   0.919645D+00 -0.185521D+00 -0.211944D+01 -0.145749D+00  0.330438D+00
                51            52            53            54            55 
      1  -0.145749D+00  0.212672D+01 -0.216112D+00 -0.355243D+01  0.387660D+01
      2   0.330438D+00 -0.216112D+00  0.677706D+00  0.796928D+00 -0.337593D+00
      3   0.790239D+00 -0.355243D+01  0.796928D+00  0.123533D+01  0.887133D-01
                56            57            58            59            60 
      1  -0.337593D+00  0.887133D-01 -0.193129D+00 -0.377862D-01  0.314675D+00
      2   0.338396D+01  0.233862D+00 -0.377862D-01  0.619638D+01 -0.352190D+00
      3   0.233862D+00  0.105118D+01  0.314675D+00 -0.352190D+00 -0.366726D+00
                61            62            63            64            65 
      1  -0.662229D+00 -0.133170D-02  0.404032D+00  0.883638D+00 -0.368863D+00
      2  -0.133170D-02  0.130850D+00  0.103879D+01 -0.368863D+00 -0.929884D-01
      3   0.404032D+00  0.103879D+01 -0.280423D+00 -0.105251D+01  0.644973D-01
                66            67            68            69            70 
      1  -0.105251D+01 -0.504553D+00 -0.202894D+00  0.444870D-01 -0.182664D+01
      2   0.644973D-01 -0.202894D+00  0.455034D+00 -0.122934D+01 -0.896038D-02
      3   0.355087D+00  0.444870D-01 -0.122934D+01 -0.197684D+00  0.150565D+00
                71            72            73            74            75 
      1  -0.896038D-02  0.150565D+00  0.169626D+01 -0.165808D+01  0.112955D+01
      2  -0.170498D+01  0.392848D+00 -0.165808D+01  0.233930D+01 -0.706371D+00
      3   0.392848D+00 -0.912841D+01  0.112955D+01 -0.706371D+00  0.108086D+01
                76            77            78            79            80 
      1  -0.148153D+01  0.190727D+01 -0.532430D+00  0.158625D+01 -0.947816D+00
      2   0.190727D+01 -0.529807D+01  0.184574D+01 -0.947816D+00  0.335245D+01
      3  -0.532430D+00  0.184574D+01 -0.176548D+01  0.120384D+01 -0.238945D+01
                81            82            83            84            85 
      1   0.120384D+01  0.675448D+00 -0.792720D+00 -0.126771D+01 -0.547391D+00
      2  -0.238945D+01 -0.792720D+00  0.812939D+00  0.497669D+00  0.961143D+00
      3   0.194680D+01 -0.126771D+01  0.497669D+00  0.101538D+01  0.232869D+00
                86            87            88            89            90 
      1   0.961143D+00  0.232869D+00 -0.216641D+01  0.487702D+00  0.139677D+01
      2  -0.241661D+01 -0.170754D+01  0.487702D+00 -0.297503D+01 -0.346124D+01
      3  -0.170754D+01 -0.182016D+01  0.139677D+01 -0.346124D+01 -0.626543D+01
                91            92            93            94            95 
      1  -0.469402D+01  0.209436D+01  0.445983D+00  0.145369D+01 -0.127584D+01
      2   0.209436D+01 -0.402062D+01 -0.286989D+00 -0.127584D+01  0.162283D+01
      3   0.445983D+00 -0.286989D+00 -0.108536D+01 -0.174422D+00  0.125242D+00
                96            97            98            99           100 
      1  -0.174422D+00  0.896302D+00 -0.318020D+00 -0.597845D+00  0.822486D-01
      2   0.125242D+00 -0.318020D+00  0.790773D+00  0.674896D+00  0.259375D+01
      3   0.540760D+00 -0.597845D+00  0.674896D+00  0.440118D+00 -0.418766D+01
               101           102           103           104           105 
      1   0.259375D+01 -0.418766D+01  0.281719D+01 -0.249115D+01  0.405583D+00
      2  -0.195943D+01  0.383500D+00 -0.249115D+01 -0.419817D+01 -0.236546D+01
      3   0.383500D+00  0.126027D+01  0.405583D+00 -0.236546D+01  0.192611D+01
               106           107           108           109           110 
      1  -0.378548D+01  0.239073D+00  0.123990D+01 -0.101872D+01  0.244381D+01
      2   0.239073D+00 -0.120635D+01  0.169365D+01  0.244381D+01 -0.286945D+01
      3   0.123990D+01  0.169365D+01  0.376078D+01 -0.312466D+01  0.269384D+00
               111           112           113           114           115 
      1  -0.312466D+01  0.272323D+01 -0.343713D+01  0.235010D+00 -0.335558D+01
      2   0.269384D+00 -0.343713D+01 -0.418653D+01 -0.928305D+00  0.280949D+00
      3   0.142551D+01  0.235010D+00 -0.928305D+00  0.172629D+01  0.645291D+00
               116           117           118           119           120 
      1   0.280949D+00  0.645291D+00 -0.383719D+01 -0.822482D+00  0.229212D+01
      2  -0.104570D+01  0.152849D+01 -0.822482D+00 -0.862277D+00  0.229549D+00
      3   0.152849D+01  0.635545D+01  0.229212D+01  0.229549D+00 -0.364341D+01
               121           122           123           124           125 
      1  -0.972185D+00 -0.504273D+00  0.337473D+00  0.201129D+01  0.199637D+00
      2  -0.504273D+00 -0.125910D+00  0.957506D+00  0.199637D+00  0.807508D+00
      3   0.337473D+00  0.957506D+00 -0.117299D+01 -0.199363D+01 -0.603941D+00
               126           127           128           129           130 
      1  -0.199363D+01  0.731766D+00  0.898719D+00  0.782549D+00  0.158371D+01
      2  -0.603941D+00  0.898719D+00  0.113732D+01  0.353809D+00  0.160755D+01
      3   0.348289D+01  0.782549D+00  0.353809D+00  0.237761D+00  0.825582D+00
               131           132           133           134           135 
      1   0.160755D+01  0.825582D+00  0.508231D+00  0.273203D+00  0.205704D+00
      2   0.646388D+01  0.226454D+01  0.273203D+00  0.122392D+01  0.109249D+01
      3   0.226454D+01  0.253831D+01  0.205704D+00  0.109249D+01  0.726161D+00
               136           137           138           139           140 
      1   0.476570D+01 -0.171852D+01  0.279990D+01 -0.250814D+01  0.174154D+01
      2  -0.171852D+01  0.173825D+01 -0.855524D+00  0.174154D+01 -0.151636D+01
      3   0.279990D+01 -0.855524D+00  0.259041D+01 -0.131578D+01  0.138866D+01
               141           142           143           144           145 
      1  -0.131578D+01  0.188005D+01 -0.650555D+00  0.160983D+01 -0.223368D+00
      2   0.138866D+01 -0.650555D+00  0.842634D+00 -0.106069D+01 -0.372459D+00
      3  -0.217811D+01  0.160983D+01 -0.106069D+01  0.203067D+01 -0.578435D+00
               146           147           148           149           150 
      1  -0.372459D+00 -0.578435D+00 -0.712598D+00  0.466400D+00  0.168782D+00
      2   0.410505D-01 -0.400637D-01  0.466400D+00 -0.447273D-01 -0.980707D+00
      3  -0.400637D-01 -0.573537D+00  0.168782D+00 -0.980707D+00 -0.115207D+01
               151           152           153           154           155 
      1  -0.170705D+01 -0.509027D-01  0.132065D+01  0.728861D+01 -0.226254D+01
      2  -0.509027D-01 -0.117505D+01 -0.617641D+00 -0.226254D+01  0.197626D+01
      3   0.132065D+01 -0.617641D+00 -0.865912D+01  0.790761D+00 -0.308265D+00
               156           157           158           159           160 
      1   0.790761D+00 -0.391078D+01  0.237251D+01 -0.191822D+00  0.252963D+01
      2  -0.308265D+00  0.237251D+01 -0.167494D+01  0.408214D+00 -0.525901D+00
      3   0.994308D+00 -0.191822D+00  0.408214D+00 -0.108800D+01  0.933906D+00
               161           162           163           164           165 
      1  -0.525901D+00  0.933906D+00  0.204672D+01  0.143721D+01  0.201824D+00
      2   0.826203D+00 -0.684066D+00  0.143721D+01  0.183484D+01 -0.919522D-01
      3  -0.684066D+00  0.361549D+00  0.201824D+00 -0.919522D-01  0.203352D+00
               166           167           168           169           170 
      1   0.297064D+01  0.310034D+01 -0.416921D+00  0.909680D+00  0.164712D+00
      2   0.310034D+01  0.660267D+01 -0.139563D+00  0.164712D+00  0.565734D+00
      3  -0.416921D+00 -0.139563D+00  0.128864D+01  0.349688D+00  0.691181D+00
               171 
      1   0.349688D+00
      2   0.691181D+00
      3  -0.352374D+00
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1  -0.101842D+01  0.362544D+01 -0.885655D+00  0.281062D+01  0.156314D+01
      2  -0.181427D+01 -0.290674D+01 -0.104432D+02 -0.210186D+01 -0.626017D+00
      3  -0.170340D+01  0.866245D+01  0.108700D+01  0.455586D+00 -0.332950D+01
                 6             7             8             9            10 
      1   0.436782D+01  0.646707D+00  0.119979D+02 -0.183002D+01  0.325072D+00
      2   0.255126D+01 -0.135312D+02 -0.289913D+01  0.352199D+01 -0.352656D+01
      3  -0.164079D+01  0.278993D+01 -0.563231D+01  0.272322D+00  0.132651D+01
                11            12            13            14            15 
      1  -0.912621D+00 -0.255341D+01 -0.187857D+01  0.808752D+00 -0.761364D+00
      2   0.215728D+01  0.143233D+01  0.379636D+01  0.334879D+00  0.329217D+01
      3  -0.260747D+01 -0.617332D+00  0.653612D+01 -0.833968D+00  0.111968D+01
                16            17            18            19            20 
      1  -0.109572D+01  0.231025D+01 -0.115003D+01 -0.629009D+00 -0.210978D+00
      2  -0.225514D+01  0.888828D+00 -0.451279D+01  0.791790D+01 -0.194068D+00
      3  -0.553065D+00  0.214313D+01 -0.191566D+01  0.261475D+01 -0.824685D+01
                21            22            23            24            25 
      1   0.725862D+00 -0.291823D+00  0.482313D+00 -0.584651D+01  0.432384D+00
      2   0.410166D+01 -0.797709D+00  0.176330D+01 -0.243933D+01 -0.517825D+01
      3  -0.126612D-01 -0.294752D-01 -0.562807D+01 -0.264821D+01  0.635713D+00
                26            27            28            29            30 
      1   0.245462D+01 -0.909952D+00 -0.622052D-01  0.198086D+01 -0.423768D+01
      2  -0.235394D+01 -0.425782D+01 -0.173777D+01  0.623072D+00 -0.236999D+01
      3  -0.219762D+01  0.177690D+01 -0.998649D+01  0.151140D+01  0.787355D+00
                31            32            33            34            35 
      1   0.296570D+01 -0.348112D+01  0.522800D+01 -0.287528D+01  0.119180D+02
      2  -0.257802D+00 -0.242828D+01  0.194247D+01 -0.618626D+01  0.465149D+01
      3   0.403820D+01  0.571219D+01  0.160295D+01  0.214051D+00  0.139754D+01
                36            37            38            39            40 
      1   0.607835D+01 -0.367024D+00 -0.148900D+01 -0.407389D+00  0.118663D+01
      2   0.270985D+01 -0.322691D+00  0.122923D+01  0.600122D+01  0.609546D+00
      3   0.127913D+01  0.951385D+01 -0.255572D+01 -0.102698D+01  0.113459D+02
                41            42            43            44            45 
      1   0.167010D+01 -0.651664D+01 -0.425246D+01 -0.181014D+01  0.176572D+01
      2  -0.382357D+00 -0.566207D+00 -0.303820D+01  0.356703D+01 -0.130360D+01
      3  -0.475908D+01 -0.827251D-01 -0.328695D+01  0.627868D+00 -0.264258D+00
                46            47            48            49            50 
      1   0.133939D+01 -0.957232D+00  0.146713D+01 -0.994003D+00 -0.303895D+00
      2  -0.299480D+01  0.309823D+00  0.147960D+02  0.105450D+01 -0.598736D+00
      3   0.857923D+01 -0.199625D+02 -0.615737D+00 -0.239638D+01  0.889095D+01
                51            52            53            54            55 
      1  -0.355795D+01 -0.172134D+01  0.617238D+00  0.600472D+00  0.125199D+01
      2  -0.211761D+01  0.468331D+01  0.608645D+00 -0.433764D+01 -0.338616D+00
      3   0.790206D+00 -0.481552D+00  0.436376D+01  0.278312D+01  0.127096D+02
                56            57            58            59            60 
      1  -0.122981D+01 -0.183058D+01  0.115521D+00 -0.330772D+01 -0.634404D+01
      2   0.827225D+00  0.116593D+01 -0.632870D+00 -0.668345D+00 -0.111809D+01
      3  -0.505608D+00 -0.881261D+00  0.576544D+01  0.378643D+01  0.160741D+00
                61            62            63            64            65 
      1  -0.749917D+00  0.175769D+01 -0.192229D+01  0.220650D+00 -0.114232D+00
      2  -0.358399D+01  0.355529D+00 -0.390316D-01  0.209908D+01 -0.304930D+00
      3  -0.127835D+01  0.129997D+00  0.178657D+01  0.615942D+00 -0.938986D+00
                66            67            68            69            70 
      1   0.265291D+00 -0.404826D+00  0.579541D+00  0.504535D+00 -0.484903D+00
      2  -0.239797D+00 -0.985208D+00  0.448260D+00 -0.452482D-01 -0.461392D+01
      3  -0.514798D+00  0.283337D+00  0.115803D+00 -0.358284D+00 -0.930128D+00
                71            72            73            74            75 
      1   0.380276D+01  0.425664D+01  0.269175D+01 -0.163513D+01  0.287579D+01
      2   0.275887D+00  0.326563D+01  0.807260D+00 -0.762472D+00  0.204697D+01
      3  -0.793392D+00  0.649581D+00 -0.270254D+01 -0.223380D-01 -0.177474D+01
                76            77            78            79            80 
      1  -0.179184D+01  0.425063D+01 -0.540296D+01  0.286816D+01 -0.360577D+01
      2   0.239588D+00  0.176363D+01 -0.199712D+01 -0.449205D-01 -0.217298D+01
      3   0.414900D+01 -0.617552D+00 -0.167450D+00 -0.381343D+01 -0.120349D+01
                81            82            83            84            85 
      1   0.550219D+01 -0.233585D+01  0.640432D-01  0.198958D+01 -0.204356D+00
      2   0.208970D+01  0.143594D+00 -0.198576D+00  0.703989D+00 -0.585051D+00
      3  -0.925577D+00 -0.133097D+01 -0.426591D+00  0.228546D+01  0.142661D+01
                86            87            88            89            90 
      1  -0.158150D+01 -0.405839D+01  0.308608D+01 -0.252370D+01 -0.112084D+02
      2  -0.753092D+00 -0.145119D+01 -0.227028D+01 -0.237808D+01 -0.428489D+01
      3  -0.103967D+01  0.458905D+00  0.534159D+01  0.110699D+01 -0.134838D+01
                91            92            93            94            95 
      1  -0.224563D+01  0.139927D+01  0.281104D+01  0.301373D+00 -0.880203D+00
      2  -0.307231D+00  0.131423D+00  0.181732D+01  0.108017D+00  0.116127D+00
      3  -0.132437D+02 -0.128282D+01  0.138694D+01  0.133154D+01 -0.280815D+01
                96            97            98            99           100 
      1  -0.132272D+01  0.927532D+00 -0.585544D+00 -0.123909D+01  0.574959D+01
      2  -0.692066D+00 -0.352763D+00 -0.760942D+00 -0.396565D+00 -0.585563D+01
      3  -0.977788D-01  0.216948D+01 -0.258381D+00 -0.589653D+00 -0.319249D+01
               101           102           103           104           105 
      1  -0.393135D+01 -0.237404D+00 -0.489474D+01 -0.832702D+01 -0.829967D+01
      2  -0.414461D+01  0.135693D+02 -0.433564D+01  0.126288D+01  0.178356D+01
      3   0.163869D+01 -0.206526D+01  0.644150D+01  0.510630D+01  0.298251D+01
               106           107           108           109           110 
      1   0.515162D+00 -0.195900D+01  0.303459D+01 -0.115853D+01  0.282314D+01
      2   0.652971D+01  0.161513D+01  0.152345D+01 -0.101686D+02  0.261822D+01
      3  -0.144245D+01  0.220047D+01 -0.184252D+01 -0.691287D+01  0.657661D+01
               111           112           113           114           115 
      1  -0.625105D+00  0.378933D+01  0.428339D+01 -0.166559D+01  0.253238D+00
      2   0.181523D+01  0.291263D+01 -0.542030D+01  0.454690D+01 -0.442913D+01
      3  -0.136533D+01  0.147506D+02  0.108181D+02  0.160506D+01 -0.187142D+01
               116           117           118           119           120 
      1   0.207611D+01 -0.329602D+01 -0.216765D+01 -0.290155D+01  0.845482D+00
      2   0.374415D+01  0.175513D+02  0.126181D+02  0.230686D+01 -0.614416D+01
      3   0.290421D+01 -0.394673D+01 -0.132698D+00 -0.818296D+00  0.321886D+00
               121           122           123           124           125 
      1  -0.128493D+01 -0.745031D+00  0.788455D+00  0.103644D+01  0.298088D+01
      2   0.285733D+01  0.205913D+01 -0.156168D+01 -0.796126D+01 -0.114695D+01
      3   0.118076D+01 -0.112634D+00 -0.901942D+00  0.206461D-01 -0.454756D-01
               126           127           128           129           130 
      1  -0.169826D+01  0.138854D+01  0.194356D+01  0.287046D+00  0.217562D+01
      2   0.667825D+01  0.281598D+00 -0.869831D+00  0.135956D+00 -0.232669D+01
      3   0.676236D-01 -0.759826D+00 -0.181396D+01 -0.457339D+00  0.104593D+01
               131           132           133           134           135 
      1   0.124486D+02  0.182741D+00  0.735285D+00  0.276444D+01  0.162738D+01
      2   0.629652D+00  0.269532D+01 -0.138397D+01  0.893363D+00  0.673949D+00
      3  -0.905024D+01 -0.250127D+01 -0.167758D+00 -0.159389D+01 -0.172138D+01
               136           137           138           139           140 
      1  -0.382821D+01  0.446922D+01 -0.111794D+01  0.318632D+01 -0.362456D+01
      2  -0.517915D+01  0.214216D+01  0.117143D+01  0.342453D+01 -0.117044D+01
      3   0.228004D+01 -0.445554D+01  0.151115D+01 -0.137563D+01  0.315163D+01
               141           142           143           144           145 
      1   0.116450D+01 -0.161429D+01  0.293422D+01 -0.197922D+01  0.507587D+00
      2  -0.150401D+01 -0.287210D+01 -0.129176D+00  0.438830D+00 -0.241060D+01
      3  -0.186813D+01  0.907323D+00 -0.178954D+01  0.176202D+01  0.896795D+00
               146           147           148           149           150 
      1   0.251025D+00  0.784933D-02 -0.212918D+00  0.660427D+00  0.275764D+00
      2  -0.415500D+00 -0.705249D+00 -0.804207D+00 -0.173129D+01 -0.272990D+01
      3  -0.815985D+00 -0.706244D-01 -0.240799D+00  0.291772D+00  0.215292D+01
               151           152           153           154           155 
      1  -0.399851D-01  0.412277D+01  0.256459D+01  0.176971D+01 -0.141408D+01
      2  -0.222128D+01 -0.189028D+01 -0.205318D+02  0.787562D+01 -0.304625D+01
      3   0.123944D+00  0.311868D+01  0.181222D+01  0.653286D+01 -0.784425D+01
               156           157           158           159           160 
      1   0.968976D+00 -0.154586D+01  0.101132D+01 -0.162536D+01  0.286032D+00
      2   0.553407D+01 -0.344638D+01  0.310167D+01 -0.436120D+01  0.294029D+01
      3   0.116795D+01 -0.502772D+01  0.574408D+01 -0.138712D+01  0.139840D+01
               161           162           163           164           165 
      1   0.193292D+00  0.871327D+00 -0.143175D+01 -0.176057D+01 -0.348887D+00
      2  -0.229438D+01  0.243540D+01  0.204207D+01  0.897839D+00  0.152936D+01
      3  -0.292999D+01  0.194659D+01 -0.299113D+01 -0.553793D+01  0.453866D+00
               166           167           168           169           170 
      1  -0.215661D+01 -0.590730D+01 -0.302899D+01 -0.665887D-01 -0.364969D-03
      2   0.127092D+01  0.229932D+01  0.377196D+01  0.434660D+00  0.154054D+01
      3  -0.434582D+01 -0.175531D+02 -0.905127D-01  0.224037D+00 -0.154854D+01
               171 
      1  -0.667558D+00
      2  -0.352909D+00
      3  -0.158191D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1  -0.511010D+02  0.120135D+01  0.105713D+01  0.133681D+02  0.895555D+01
      2   0.287527D+02  0.310833D+01 -0.362674D+01 -0.921281D+01 -0.117763D+02
      3   0.223482D+02 -0.430968D+01  0.256961D+01 -0.415529D+01  0.282079D+01
      4   0.102560D+02 -0.131501D+02 -0.131434D+00 -0.307975D+00  0.661357D+01
      5   0.265911D+01  0.444658D+00 -0.146497D+02 -0.107937D+01  0.509346D+00
      6  -0.139345D+00 -0.305743D+00  0.420218D+01 -0.279412D+00 -0.119536D-01
                 6             7             8             9            10 
      1  -0.250569D+01  0.948438D+01 -0.217633D+01 -0.666263D+01 -0.191136D+01
      2   0.846539D+00 -0.692566D+01  0.234883D+00 -0.345475D+01  0.563896D+01
      3   0.165915D+01 -0.255872D+01  0.194144D+01  0.101174D+02 -0.372760D+01
      4   0.721065D+00 -0.564431D+00  0.338804D+01  0.133853D+01 -0.236887D+01
      5   0.836241D+01  0.406400D+01  0.514508D-01  0.647776D+01 -0.165040D+01
      6  -0.482718D+01  0.774620D+00  0.221979D+01  0.133883D+01 -0.443744D+00
                11            12            13            14            15 
      1  -0.174291D+01 -0.944824D+00  0.655713D+01  0.762741D+00  0.166842D+01
      2   0.321965D+01 -0.131612D+00 -0.317736D+01 -0.632027D+01  0.502310D+01
      3  -0.147674D+01  0.107644D+01 -0.337977D+01  0.555753D+01 -0.669152D+01
      4   0.296251D-01 -0.175577D+00 -0.430736D+01  0.132280D+01 -0.125578D+01
      5  -0.180788D+01  0.752683D+00 -0.237874D+01 -0.172788D+00  0.363951D+01
      6  -0.148570D+01  0.208218D+01 -0.103525D+01  0.472234D+00 -0.280144D+01
                16            17            18            19            20 
      1  -0.647757D+01  0.633928D+00  0.137535D+02 -0.262896D+01 -0.278631D+01
      2   0.212517D+01 -0.370335D+01  0.143052D+02 -0.393278D+01 -0.154921D+01
      3   0.435241D+01  0.306943D+01 -0.280587D+02  0.656174D+01  0.433552D+01
      4  -0.162637D+01 -0.544021D+00 -0.273978D+01 -0.346892D+01  0.453295D+01
      5   0.343763D+00 -0.942123D+00 -0.132988D+01  0.130890D+02  0.161718D+01
      6  -0.287915D+01  0.824294D+00  0.664259D+01  0.541473D+00  0.224407D+01
                21            22            23            24            25 
      1   0.927116D+01 -0.788482D+01  0.101543D+02  0.168743D+01  0.135300D+02
      2  -0.423623D+01  0.451907D+01 -0.946189D+01 -0.523793D-01 -0.558766D+01
      3  -0.503494D+01  0.336575D+01 -0.692433D+00 -0.163505D+01 -0.794237D+01
      4   0.452054D+00  0.822693D+01  0.677358D+01  0.164216D+01  0.722974D+00
      5  -0.216786D+01  0.143355D+01  0.150536D+01 -0.473697D+01 -0.258144D+01
      6  -0.235922D+01  0.145163D+01 -0.253610D+01  0.375492D+01 -0.251381D+01
                26            27            28            29            30 
      1   0.643045D+00 -0.496617D+01 -0.150051D+01 -0.796985D+01 -0.306719D+01
      2   0.504670D+00  0.491540D+01  0.125448D+01  0.126799D+02 -0.108803D+01
      3  -0.114771D+01  0.507699D-01  0.246032D+00 -0.471007D+01  0.415522D+01
      4   0.132788D+01 -0.510691D+01 -0.377831D+01 -0.137579D+02  0.243682D+01
      5  -0.455495D+01 -0.124453D+02 -0.411842D+01  0.111677D+01 -0.661866D+01
      6   0.292632D+01 -0.155810D+01  0.108884D+01 -0.101558D+01  0.943121D+01
                31            32            33            34            35 
      1  -0.464607D+01 -0.226159D+01  0.231199D+00 -0.249973D+01  0.112711D+01
      2   0.775544D+01  0.267840D+01  0.643091D+01 -0.211458D+01  0.756308D+01
      3  -0.310937D+01 -0.416813D+00 -0.666211D+01  0.461431D+01 -0.869019D+01
      4  -0.681629D+01  0.549241D+01 -0.282847D+01  0.230246D+01 -0.249346D+01
      5   0.493490D+00 -0.158046D+01  0.411830D+01 -0.439373D+01  0.792177D+01
      6  -0.291974D+01  0.804550D+01 -0.119436D+02  0.897017D+01 -0.172235D+02
                36            37            38            39            40 
      1   0.118176D+02  0.659052D+01  0.346894D+01  0.918725D+00 -0.280054D+01
      2  -0.978355D+01  0.512480D+00 -0.137292D+01  0.690772D+00  0.374683D+01
      3  -0.203410D+01 -0.710300D+01 -0.209602D+01 -0.160950D+01 -0.946294D+00
      4   0.108488D+02  0.104761D+02  0.181555D+02 -0.928778D+00  0.111056D+02
      5   0.724039D+01  0.139525D+01  0.411729D+00  0.894406D+01  0.632473D+00
      6  -0.125530D+02  0.399901D+00 -0.122063D+01 -0.107341D+01  0.523064D+00
                41            42            43            44            45 
      1  -0.161618D+02  0.129394D+01 -0.519063D+00  0.679368D+00 -0.481188D+01
      2   0.264078D+02 -0.857480D+00  0.608010D+00 -0.353551D+00  0.307987D+01
      3  -0.102460D+02 -0.436459D+00 -0.889464D-01 -0.325816D+00  0.173201D+01
      4   0.904328D+01 -0.811280D+00 -0.126853D+01 -0.148931D+01  0.532119D+01
      5   0.973299D+00 -0.228016D+01  0.328891D+01  0.378742D+01 -0.165872D+01
      6  -0.385823D+00  0.103056D+02  0.158735D+01  0.902428D+01 -0.201331D+01
                46            47            48            49            50 
      1   0.986370D+02 -0.971978D+01 -0.354961D+01 -0.113939D+02  0.803011D+01
      2  -0.562525D+02  0.533635D+01  0.297724D+01  0.672403D+01 -0.141340D+00
      3  -0.423844D+02  0.438343D+01  0.572371D+00  0.466983D+01 -0.788877D+01
      4  -0.783787D+01  0.234167D+02  0.657766D+00  0.206719D+02 -0.829071D+01
      5  -0.242067D+01  0.330907D+00  0.244614D+02  0.106524D+01 -0.114168D+01
      6   0.304404D+00  0.539529D+00 -0.238498D+01 -0.676169D+00 -0.338866D+00
                51            52            53            54            55 
      1   0.958100D+00 -0.899840D+01  0.138161D+01  0.125884D+02 -0.110386D+01
      2  -0.471776D+00  0.634916D+01 -0.185510D+00 -0.114995D+02 -0.104961D+01
      3  -0.486324D+00  0.264924D+01 -0.119610D+01 -0.108890D+01  0.215347D+01
      4  -0.215839D+01  0.130638D+01 -0.340713D+01 -0.142700D+01  0.154293D+02
      5  -0.489343D+01  0.235888D+02 -0.369730D+01 -0.745156D+01  0.629722D+00
      6   0.509710D+01 -0.318057D+00  0.445475D+01  0.465342D-02 -0.167058D+01
                56            57            58            59            60 
      1  -0.331897D+01  0.700202D+00 -0.248902D+01 -0.236298D+02 -0.137346D+01
      2   0.755704D+01  0.831642D+00  0.187878D+01  0.373203D+02 -0.371005D+01
      3  -0.423807D+01 -0.153184D+01  0.610237D+00 -0.136906D+02  0.508351D+01
      4  -0.426324D+01 -0.165484D+01  0.502430D+01 -0.338081D+01  0.131759D+01
      5  -0.104930D+01  0.281757D+01  0.575375D+00  0.263745D+00 -0.244335D+01
      6   0.597953D+00  0.176939D+01  0.133847D+01 -0.241860D+01  0.103548D+02
                61            62            63            64            65 
      1   0.319100D+00 -0.766664D+00 -0.677821D+01 -0.487094D+00  0.868203D+00
      2   0.433727D+00  0.321899D+01  0.116872D+01 -0.387820D+01 -0.400774D+00
      3  -0.752827D+00 -0.245232D+01  0.560949D+01  0.436530D+01 -0.467429D+00
      4  -0.132278D+01  0.141022D+01  0.512002D+00  0.111428D+01  0.187803D+01
      5   0.279659D+01 -0.103332D+01  0.257261D+00  0.352191D+00 -0.257286D+00
      6   0.102702D+01  0.868048D+01  0.194135D+00 -0.137611D+01  0.160601D+00
                66            67            68            69            70 
      1   0.626461D+00 -0.842762D-01 -0.368993D+01  0.812197D+00  0.176753D+01
      2   0.107301D+00  0.495218D+00  0.502588D+00 -0.317321D+01  0.319305D+00
      3  -0.733762D+00 -0.410941D+00  0.318734D+01  0.236101D+01 -0.208683D+01
      4  -0.147417D+01  0.175906D+01 -0.228495D-01  0.550710D+00 -0.145219D+01
      5   0.626769D+01  0.388958D+00  0.281488D+00  0.806050D-01  0.569640D+01
      6   0.798770D-01  0.153443D+00 -0.178313D+01  0.624611D+01  0.721596D+00
                71            72            73            74            75 
      1   0.321591D+01 -0.204637D+02  0.776802D+00  0.293345D+01 -0.361211D+00
      2  -0.281789D+01 -0.192770D+02  0.428720D+01 -0.908320D+01  0.186237D+01
      3  -0.398015D+00  0.397407D+02 -0.506400D+01  0.614974D+01 -0.150116D+01
      4   0.150563D+01  0.156979D+01 -0.921162D+01  0.127317D+02 -0.548592D+01
      5   0.186598D+00  0.371502D+01  0.333667D+01 -0.299065D+01  0.390160D+01
      6   0.615109D+01 -0.110451D+02 -0.559249D+01  0.429711D+01 -0.484189D+01
                76            77            78            79            80 
      1   0.358289D+01 -0.142166D+02  0.486808D+01 -0.326360D+00  0.856619D+01
      2  -0.786923D+01  0.267476D+02 -0.871670D+01  0.220874D+01 -0.146289D+02
      3   0.428633D+01 -0.125310D+02  0.384863D+01 -0.188238D+01  0.606272D+01
      4   0.961312D+01 -0.137686D+02  0.477399D+01 -0.735923D+01  0.827902D+01
      5  -0.229211D+01  0.352447D+01 -0.345560D+01  0.426048D+01 -0.483261D+01
      6   0.327230D+01 -0.118216D+02  0.100463D+02 -0.566787D+01  0.138335D+02
                81            82            83            84            85 
      1  -0.748848D+01 -0.666077D+00  0.121467D+01  0.170671D+00  0.222053D+01
      2   0.702582D+01  0.147676D+00 -0.252029D+01  0.320614D+00 -0.332040D+01
      3   0.462655D+00  0.518401D+00  0.130562D+01 -0.491285D+00  0.109987D+01
      4  -0.673141D+01 -0.337853D+01  0.647030D+01  0.493451D+01  0.454160D+01
      5   0.431696D+01 -0.310767D+01  0.279028D+01  0.612955D+01  0.150257D+01
      6  -0.103863D+02  0.544862D+01 -0.229614D+01 -0.422912D+01 -0.178614D+01
                86            87            88            89            90 
      1  -0.887988D+01 -0.656253D+01  0.120365D+01 -0.112591D+02 -0.162809D+02
      2   0.103419D+02  0.584721D+01  0.108061D+01  0.880065D+01  0.295404D+01
      3  -0.146201D+01  0.715317D+00 -0.228425D+01  0.245844D+01  0.133268D+02
      4  -0.537998D+01 -0.244455D+01  0.634947D+01 -0.556641D+01 -0.721319D+01
      5  -0.279465D+01 -0.289435D+01  0.725864D+01 -0.581919D+01 -0.100505D+02
      6   0.999391D+01  0.118480D+02 -0.619764D+01  0.184356D+02  0.258997D+02
                91            92            93            94            95 
      1   0.670318D+01  0.286964D+01 -0.835762D+00 -0.663461D+00 -0.819827D+00
      2   0.274886D+01 -0.109718D+02 -0.783544D+00 -0.326937D+01  0.610520D+01
      3  -0.945204D+01  0.810221D+01  0.161931D+01  0.393283D+01 -0.528537D+01
      4  -0.212293D+02  0.164109D+02  0.238328D+01  0.790374D+01 -0.691640D+01
      5  -0.647740D+00  0.563800D+00  0.219734D+01  0.135059D+00 -0.491032D+00
      6   0.206094D+01 -0.456412D+00 -0.400579D+01 -0.632622D+00  0.432292D+00
                96            97            98            99           100 
      1   0.612308D-01 -0.358245D+00 -0.110011D+01 -0.617844D+00  0.481127D+01
      2   0.334457D+00 -0.703577D+00  0.199101D+01  0.316685D+00  0.820876D+01
      3  -0.395688D+00  0.106182D+01 -0.890899D+00  0.301158D+00 -0.130200D+02
      4  -0.859363D+00  0.314418D+01 -0.228890D+01 -0.309895D+01  0.817506D+01
      5  -0.933962D+00  0.308764D+01 -0.204241D+01 -0.839824D+00 -0.967146D+01
      6   0.219657D+01 -0.274849D+01  0.356345D+01  0.184445D+01  0.893245D+01
               101           102           103           104           105 
      1   0.858215D+01 -0.141369D+02  0.108729D+02 -0.122362D+01  0.144638D+01
      2  -0.603228D+01  0.289780D+01 -0.885996D+01 -0.234908D+00 -0.763197D+01
      3  -0.254987D+01  0.112391D+02 -0.201294D+01  0.145852D+01  0.618560D+01
      4  -0.537605D+01  0.296798D+01 -0.796924D+01 -0.109612D+02 -0.745340D+01
      5   0.919207D+01 -0.116231D+02  0.997002D+01 -0.118775D+02  0.577107D+01
      6  -0.705117D+01  0.176791D+01 -0.938424D+01 -0.125383D+02 -0.708335D+01
               106           107           108           109           110 
      1  -0.129522D+02 -0.254195D-01 -0.386889D+01 -0.998468D+01  0.156515D+02
      2   0.220651D+01 -0.611717D+01 -0.671501D+01  0.171808D+00 -0.897890D+01
      3   0.107457D+02  0.614259D+01  0.105839D+02  0.981287D+01 -0.667260D+01
      4   0.209842D+01 -0.438954D+01  0.531687D+01  0.153680D+02 -0.151099D+02
      5  -0.986334D+01  0.503563D+01  0.125732D+02 -0.167671D+02 -0.643438D+00
      6   0.215817D+01 -0.492742D+01  0.709106D+01 -0.377628D+01  0.282332D+01
               111           112           113           114           115 
      1  -0.146748D+02  0.202302D+02 -0.146451D+02  0.423363D+01 -0.193816D+02
      2   0.891688D+01 -0.140702D+02  0.240432D+00  0.455700D+00  0.825056D+01
      3   0.575790D+01 -0.615996D+01  0.144047D+02 -0.468933D+01  0.111310D+02
      4   0.131523D+01 -0.214168D+02 -0.216604D+02 -0.375096D+01  0.237949D+01
      5   0.823118D+01 -0.588003D+00 -0.231644D+01  0.672401D+01  0.644876D+01
      6   0.395730D+00  0.433552D+01  0.484841D+01  0.164819D+01  0.822250D+00
               116           117           118           119           120 
      1   0.502411D+01  0.145118D+02 -0.726579D+01 -0.219319D+01  0.129493D+02
      2  -0.109462D+01  0.639946D+01 -0.285890D+01  0.493803D+00  0.533966D+01
      3  -0.392949D+01 -0.209113D+02  0.101247D+02  0.169939D+01 -0.182889D+02
      4  -0.599969D+01  0.759824D+01 -0.121263D+01  0.957795D+00  0.244879D+00
      5   0.645028D+01  0.224190D+02 -0.107489D+02 -0.263874D+01  0.614200D+01
      6   0.170958D+01 -0.229697D+01 -0.285501D+01 -0.410082D+01  0.138596D+01
               121           122           123           124           125 
      1  -0.306816D+01 -0.313279D+01  0.311328D+01  0.887415D+01  0.179088D+01
      2   0.118500D+01  0.529272D+00  0.198997D+01  0.277904D+01  0.143953D+01
      3   0.188316D+01  0.260352D+01 -0.510325D+01 -0.116532D+02 -0.323042D+01
      4   0.195616D+01  0.107274D+01  0.864490D+00  0.459709D+00  0.555340D+00
      5  -0.300818D+01 -0.302409D+00 -0.491635D+00  0.769466D+01  0.284780D+00
      6  -0.235941D+01 -0.118325D+01  0.552280D+01  0.127470D+01  0.474242D+01
               126           127           128           129           130 
      1  -0.135306D+02  0.136036D+01  0.131624D+01  0.178418D+01  0.226926D+01
      2  -0.724091D+01 -0.724032D+00  0.588045D+00 -0.974910D+00 -0.153847D+00
      3   0.207715D+02 -0.636330D+00 -0.190428D+01 -0.809274D+00 -0.211542D+01
      4  -0.951031D+00  0.384790D+01  0.736996D+01  0.170012D+01  0.935453D+01
      5  -0.483630D+01  0.424942D+01  0.333759D+01  0.494548D+01  0.638390D+01
      6  -0.250714D+01  0.240979D+01  0.439303D+01  0.167766D+01  0.639376D+01
               131           132           133           134           135 
      1  -0.857540D+01 -0.631653D+01  0.685505D+00 -0.393369D+01 -0.370924D+01
      2   0.128671D+02 -0.588818D+00 -0.816262D+00  0.127889D+00  0.378401D+00
      3  -0.429167D+01  0.690535D+01  0.130757D+00  0.380580D+01  0.333084D+01
      4   0.186613D+02  0.697961D+01  0.589520D+00  0.346029D+01  0.288197D+01
      5   0.925114D+01  0.797149D+01  0.374279D+01  0.341120D+01  0.219778D+01
      6   0.234323D+02  0.127096D+02  0.142433D+01  0.913163D+01  0.549500D+01
               136           137           138           139           140 
      1   0.180963D+02 -0.512400D+01  0.494533D+01 -0.760408D+01  0.192111D+01
      2  -0.160798D+02  0.387942D+01 -0.106580D+02  0.615053D+01 -0.115144D+01
      3  -0.201643D+01  0.124458D+01  0.571265D+01  0.145356D+01 -0.769675D+00
      4  -0.791193D+01  0.807482D+01 -0.372838D+01  0.840573D+01 -0.719051D+01
      5   0.238152D+02 -0.825205D+01  0.189902D+02 -0.120330D+02  0.894321D+01
      6  -0.701441D+01  0.743058D+01 -0.449260D+01  0.733309D+01 -0.684329D+01
               141           142           143           144           145 
      1   0.402854D+00  0.364749D+01  0.357071D+00  0.347760D+00 -0.302225D+00
      2   0.587640D+01 -0.746332D+01  0.337555D+01 -0.865834D+01 -0.180273D+01
      3  -0.627925D+01  0.381583D+01 -0.373262D+01  0.831058D+01  0.210495D+01
      4   0.530855D+01 -0.248908D+01  0.323235D+01 -0.402469D+01 -0.194115D+01
      5  -0.104826D+02  0.139599D+02 -0.580603D+01  0.128111D+02 -0.151225D+01
      6   0.718348D+01 -0.372798D+01  0.508034D+01 -0.550768D+01  0.647802D+00
               146           147           148           149           150 
      1  -0.229655D+01 -0.446343D+01 -0.380734D+01 -0.716330D+00 -0.192817D+01
      2   0.129667D+01  0.127026D+01  0.265091D+01 -0.512826D+00 -0.165801D+01
      3   0.999876D+00  0.319317D+01  0.115643D+01  0.122916D+01  0.358617D+01
      4   0.164930D+01 -0.150293D+00  0.377346D+01  0.160865D+00 -0.407129D+01
      5   0.556049D+00  0.371671D+01  0.191115D+01 -0.375122D+01 -0.481664D+01
      6   0.526983D+00  0.696662D-01 -0.930316D+00  0.134962D+01  0.570544D+01
               151           152           153           154           155 
      1  -0.671966D+01 -0.167716D+01 -0.146388D+02  0.494541D+02 -0.147533D+02
      2   0.657397D+01 -0.852167D+00 -0.181767D+02 -0.230498D+02  0.603122D+01
      3   0.145688D+00  0.252933D+01  0.328155D+02 -0.264043D+02  0.872207D+01
      4  -0.546528D+00 -0.536179D+01 -0.341901D+01 -0.160053D+02  0.144652D+02
      5   0.120606D+02 -0.266610D+01 -0.370375D+02  0.165945D-02 -0.284938D+00
      6   0.179115D+00  0.619158D+01  0.433971D+00  0.251341D+01 -0.240807D+01
               156           157           158           159           160 
      1   0.596680D+01 -0.235026D+02  0.114935D+02 -0.213368D+01  0.151649D+02
      2  -0.202241D+01  0.101545D+02 -0.149777D+01 -0.331688D+00 -0.675320D+01
      3  -0.394439D+01  0.133481D+02 -0.999569D+01  0.246537D+01 -0.841168D+01
      4  -0.205319D+01  0.174459D+02 -0.120524D+02  0.259159D+01 -0.415171D+01
      5   0.732693D+01  0.914988D+00  0.100033D+01 -0.648269D+01  0.662130D+01
      6  -0.310877D+00 -0.237332D+01  0.102612D+01  0.126144D+01 -0.571314D+00
               161           162           163           164           165 
      1  -0.335515D+01  0.415825D+01  0.114065D+02  0.616342D+01  0.131857D+01
      2   0.677599D+00 -0.376439D+01 -0.253674D+01 -0.463376D+00 -0.530466D+00
      3   0.267755D+01 -0.393854D+00 -0.886977D+01 -0.570005D+01 -0.788108D+00
      4   0.536377D+01 -0.424016D+01  0.945136D+01  0.144040D+02 -0.508962D+00
      5  -0.395271D+01  0.328692D+01 -0.627548D+00 -0.163565D+01  0.206794D+01
      6   0.674098D+00 -0.351742D+00 -0.147966D+01 -0.267291D+01  0.836117D+00
               166           167           168           169           170 
      1   0.116608D+02  0.404223D+01 -0.490743D+00  0.471871D+01  0.340328D+00
      2  -0.962340D+00  0.125424D+02  0.145591D+01 -0.140794D+01  0.128527D+01
      3  -0.106985D+02 -0.165846D+02 -0.965164D+00 -0.331077D+01 -0.162560D+01
      4   0.216989D+02  0.362568D+02 -0.860195D+00  0.142824D+01  0.301772D+01
      5  -0.402735D+01 -0.182422D+01  0.724396D+01  0.258860D+01  0.399116D+01
      6  -0.416857D+01 -0.893848D+01  0.460822D+01  0.145851D+01  0.339738D+01
               171 
      1  -0.124872D+01
      2   0.137810D+00
      3   0.111091D+01
      4   0.356476D+01
      5  -0.138973D+01
      6   0.761331D-01

 ----------------------------------------------------------------------

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.142388D+01      0.361915D+01      0.120722D+02
   x          0.135843D+01      0.345279D+01      0.115173D+02
   y         -0.317516D+00     -0.807046D+00     -0.269202D+01
   z         -0.285117D+00     -0.724696D+00     -0.241732D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.774738D+02      0.114804D+02      0.127737D+02
   aniso      0.181487D+02      0.268936D+01      0.299231D+01
   xx         0.874530D+02      0.129592D+02      0.144191D+02
   yx        -0.441639D+01     -0.654442D+00     -0.728165D+00
   yy         0.759243D+02      0.112508D+02      0.125182D+02
   zx        -0.164996D+01     -0.244499D+00     -0.272041D+00
   zy         0.102113D+01      0.151316D+00      0.168362D+00
   zz         0.690442D+02      0.102313D+02      0.113839D+02

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  532.0nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.804620D+02      0.119232D+02      0.132664D+02
   aniso      0.183340D+02      0.271682D+01      0.302287D+01
   xx         0.906633D+02      0.134349D+02      0.149484D+02
   yx        -0.422646D+01     -0.626297D+00     -0.696850D+00
   yy         0.788896D+02      0.116902D+02      0.130071D+02
   zx        -0.174391D+01     -0.258420D+00     -0.287531D+00
   zy         0.801091D+00      0.118709D+00      0.132082D+00
   zz         0.718330D+02      0.106446D+02      0.118437D+02

 ----------------------------------------------------------------------

 Dipole orientation:
     6         -0.94103562          0.86388277         -2.35731975
     6         -0.86959382         -1.33509449         -0.51013114
     6          0.45218469         -0.16747517          1.79877613
     6         -0.65426591          2.51819149          1.61728031
     8         -0.92373926          3.05279597         -1.06020152
     8         -0.96263266          0.71670742         -4.61712433
     8          0.28753686         -3.48191667         -1.53686852
     1         -2.84421426         -1.75092919          0.00360528
     1          0.57324430          3.96495452          2.40928737
     1         -2.51950098          2.64792166          2.49151109
     1          0.19548180         -3.32322763         -3.35795928
     6          3.31902160         -0.11001603          1.41659827
     6         -0.23119251         -1.46218598          4.27766233
     1          3.84121063          0.89851406         -0.30523719
     1          4.06280593         -2.02237814          1.27290475
     1          4.22411125          0.83408465          3.01124771
     1         -2.27539114         -1.53576762          4.54844518
     1          0.59446717         -0.46386802          5.88455571
     1          0.48775168         -3.39383512          4.29799428

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.142388D+01      0.361915D+01      0.120722D+02
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.142388D+01      0.361915D+01      0.120722D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.774738D+02      0.114804D+02      0.127737D+02
   aniso      0.181487D+02      0.268936D+01      0.299231D+01
   xx         0.695417D+02      0.103050D+02      0.114659D+02
   yx        -0.149906D+01     -0.222138D+00     -0.247162D+00
   yy         0.741375D+02      0.109860D+02      0.122236D+02
   zx         0.178819D+01      0.264983D+00      0.294833D+00
   zy         0.195757D+01      0.290082D+00      0.322759D+00
   zz         0.887423D+02      0.131503D+02      0.146316D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  532.0nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.804620D+02      0.119232D+02      0.132664D+02
   aniso      0.183340D+02      0.271682D+01      0.302287D+01
   xx         0.722592D+02      0.107077D+02      0.119139D+02
   yx        -0.139373D+01     -0.206530D+00     -0.229795D+00
   yy         0.772678D+02      0.114499D+02      0.127397D+02
   zx         0.187394D+01      0.277689D+00      0.308970D+00
   zy         0.170324D+01      0.252394D+00      0.280826D+00
   zz         0.918590D+02      0.136121D+02      0.151455D+02

 ----------------------------------------------------------------------
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 "A LITTLE BIT GOES A LONG WAY"
 R.S. MULLIKEN AS QUOTED BY K. RUEDENBERG
 Job cpu time:       0 days  2 hours  7 minutes 13.1 seconds.
 Elapsed time:       0 days  0 hours  7 minutes 59.0 seconds.
 File lengths (MBytes):  RWF=    230 Int=      0 D2E=      0 Chk=     11 Scr=      2
 Normal termination of Gaussian 16 at Sat Jul 24 18:08:19 2021.
